references.bib

@article{cococcioni-2005-linear,
  author =	 {Cococcioni, Matteo and de Gironcoli, Stefano},
  title =	 {Linear Response Approach To the Calculation of the
                  Effective Interaction Parameters in the
                  {$\mathrm{LDA}+\mathrm{U}$} Method},
  journal =	 {Phys. Rev. B},
  volume =	 71,
  issue =	 3,
  pages =	 035105,
  year =	 2005,
  doi =		 {10.1103/PhysRevB.71.035105},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevB.71.035105},
  numpages =	 16,
  month =	 {Jan},
  publisher =	 {American Physical Society},
}

@article{Perdew1996,
  title =	 {{G}eneralized {G}radient {A}pproximation {M}ade
                  {S}imple},
  author =	 {Perdew, John P. and Burke, Kieron and Ernzerhof,
                  Matthias},
  journal =	 {Phys. Rev. Lett.},
  volume =	 77,
  issue =	 18,
  pages =	 {3865--3868},
  year =	 1996,
  month =	 {Oct},
  doi =		 {10.1103/PhysRevLett.77.3865},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865},
  publisher =	 {American Physical Society}
}

@article{Perdew1997a,
  title =	 {{G}eneralized {G}radient {A}pproximation {M}ade
                  {S}imple},
  author =	 {Perdew, John P. and Burke, Kieron and Ernzerhof,
                  Matthias},
  journal =	 {Phys. Rev. Lett.},
  volume =	 78,
  issue =	 7,
  pages =	 {1396--1396},
  year =	 1997,
  month =	 {Feb},
  doi =		 {10.1103/PhysRevLett.78.1396},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevLett.78.1396},
  publisher =	 {American Physical Society}
}

@article{garrity-2014-pseud-dft,
  author =	 "Kevin F. Garrity and Joseph W. Bennett and Karin
                  M. Rabe and David Vanderbilt",
  title =	 "Pseudopotentials {F}or {H}igh-{T}hroughput {DFT}
                  {C}alculations ",
  journal =	 "Comp. Mater. Sci ",
  volume =	 81,
  pages =	 "446--452",
  year =	 2014,
  doi =		 "http://dx.doi.org/10.1016/j.commatsci.2013.08.053",
  url =
                  "http://www.sciencedirect.com/science/article/pii/S0927025613005077",
  number =	 0,
  issn =	 "0927-0256",
  keywords =	 "Pseudopotentials",
  keywords =	 "Pseudopotentials",
  keywords =	 "Pseudopotentials",
  abstract =	 "Abstract The increasing use of high-throughput
                  density-functional theory (DFT) calculations in the
                  computational design and optimization of materials
                  requires the availability of a comprehensive set of
                  soft and transferable pseudopotentials. Here we
                  present design criteria and testing results for a
                  new open-source "GBRV" ultrasoft pseudopotential
                  library that has been optimized for use in
                  high-throughput \{DFT\} calculations. We benchmark
                  the \{GBRV\} potentials, as well as two other
                  pseudopotential sets available in the literature, to
                  all-electron calculations in order to validate their
                  accuracy. The results allow us to draw conclusions
                  about the accuracy of modern pseudopotentials in a
                  variety of chemical environments. ",
}

@article{monkhorst-1976-special-brill,
  author =	 {Monkhorst, Hendrik J. and Pack, James D.},
  title =	 {Special {P}oints for Brillouin-{Z}one {I}ntegrations},
  journal =	 {Phys. Rev. B},
  volume =	 13,
  pages =	 {5188--5192},
  year =	 1976,
  doi =		 {10.1103/PhysRevB.13.5188},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevB.13.5188},
  issue =	 12,
  month =	 {Jun},
  publisher =	 {American Physical Society},
}

@article{cohen-2008-insig-curren,
  author =	 {Cohen, Aron J. and Mori-S\'{a}nchez, Paula and Yang,
                  Weitao},
  title =	 {{I}nsights into {C}urrent {L}imitations of {D}ensity
                  {F}unctional {T}heory},
  journal =	 {Science},
  volume =	 321,
  pages =	 {792-794},
  year =	 2008,
  doi =		 {10.1126/science.1158722},
  number =	 5890,
  abstract =	 {Density functional theory of electronic structure is
                  widely and successfully applied in simulations
                  throughout engineering and sciences. However, for
                  many predicted properties, there are spectacular
                  failures that can be traced to the delocalization
                  error and static correlation error of commonly used
                  approximations. These errors can be characterized
                  and understood through the perspective of fractional
                  charges and fractional spins introduced
                  recently. Reducing these errors will open new
                  frontiers for applications of density functional
                  theory.},
  url =
                  {http://www.sciencemag.org/content/321/5890/792.abstract},
  eprint =
                  {http://www.sciencemag.org/content/321/5890/792.full.pdf},
}

@article{wang-2006-oxidat,
  author =	 {Wang, Lei and Maxisch, Thomas and Ceder, Gerbrand},
  title =	 {Oxidation Energies of Transition Metal Oxides Within
                  the {$\mathrm{GGA}+\mathrm{U}$} Framework},
  journal =	 {Phys. Rev. B},
  volume =	 73,
  issue =	 19,
  pages =	 195107,
  year =	 2006,
  doi =		 {10.1103/PhysRevB.73.195107},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevB.73.195107},
  numpages =	 6,
  month =	 {May},
  publisher =	 {American Physical Society},
}

@article{franchini-2007-groun,
  author =	 {Franchini, C. and Podloucky, R. and Paier, J. and
                  Marsman, M. and Kresse, G.},
  title =	 {Ground-State Properties of Multivalent Manganese
                  Oxides: {D}ensity Functional and Hybrid Density
                  Functional Calculations},
  journal =	 {Phys. Rev. B},
  volume =	 75,
  issue =	 19,
  pages =	 195128,
  year =	 2007,
  doi =		 {10.1103/PhysRevB.75.195128},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevB.75.195128},
  numpages =	 11,
  month =	 {May},
  publisher =	 {American Physical Society},
}

@article{weaver-2013-surfac-chemis,
  author =	 {Weaver, Jason F.},
  title =	 {{S}urface {C}hemistry of {L}ate {T}ransition {M}etal
                  {O}xides},
  journal =	 {Chem. Rev.},
  volume =	 113,
  pages =	 {4164-4215},
  year =	 2013,
  doi =		 {10.1021/cr300323w},
  url =		 {http://pubs.acs.org/doi/abs/10.1021/cr300323w},
  number =	 6,
  eprint =	 {http://pubs.acs.org/doi/pdf/10.1021/cr300323w},
}

@article{doyle-2013-redox,
  author =	 "Doyle, Richard L. and Godwin, Ian J. and Brandon,
                  Michael P. and Lyons, Michael E. G.",
  title =	 {Redox and Electrochemical Water Splitting Catalytic
                  Properties of Hydrated Metal Oxide Modified
                  Electrodes},
  journal =	 "Phys. Chem. Chem. Phys.",
  volume =	 15,
  issue =	 33,
  pages =	 "13737-13783",
  year =	 2013,
  doi =		 "10.1039/C3CP51213D",
  url =		 "http://dx.doi.org/10.1039/C3CP51213D",
  publisher =	 "The Royal Society of Chemistry",
  abstract =	 "This paper presents a review of the redox and
                  electrocatalytic properties of transition metal
                  oxide electrodes{,} paying particular attention to
                  the oxygen evolution reaction. Metal oxide materials
                  may be prepared using a variety of methods{,}
                  resulting in a diverse range of redox and
                  electrocatalytic properties. Here we describe the
                  most common synthetic routes and the important
                  factors relevant to their preparation. The redox and
                  electrocatalytic properties of the resulting oxide
                  layers are ascribed to the presence of extended
                  networks of hydrated surface bound oxymetal
                  complexes termed surfaquo groups. This
                  interpretation presents a possible unifying concept
                  in water oxidation catalysis - bridging the fields
                  of heterogeneous electrocatalysis and homogeneous
                  molecular catalysis.",
}

@article{gouma-2011-nanos-polym,
  author =	 {Gouma, Perena},
  title =	 {{N}anoscale {P}olymorphic {O}xides for {S}elective
                  {C}hemosensors},
  journal =	 {Sci. Adv. Mater.},
  volume =	 3,
  pages =	 {787--793},
  year =	 2011,
  number =	 5,
  publisher =	 {American Scientific Publishers},
}

@article{anisimov-1997-first,
  author =	 {Anisimov, Vladimir I. and Aryasetiawan, F. and
                  Lichtenstein, AI},
  title =	 {First-principles Calculations of the Electronic
                  Structure and Spectra of Strongly Correlated
                  Systems: the LDA + U Method},
  journal =	 {J. Phys. Condens. Matter},
  volume =	 9,
  number =	 4,
  pages =	 767,
  year =	 1997,
  publisher =	 {IOP Publishing},
}

@article{anisimov-1991-band-mott,
  author =	 {Anisimov, Vladimir I. and Zaanen, Jan and Andersen,
                  Ole K.},
  title =	 {Band Theory and Mott Insulators: Hubbard U Instead
                  of Stoner I},
  journal =	 {Phys. Rev. B},
  volume =	 44,
  number =	 3,
  pages =	 943,
  year =	 1991,
  publisher =	 {APS},
}

@article{garcia-mota-2012-elect-tio2,
  author =	 {Garc{\'\i}a-Mota, M\'{o}nica and Vojvodic,
                  Aleksandra and Abild-Pedersen, Frank and N{\o}rskov,
                  Jens K},
  title =	 {Electronic Origin of the Surface Reactivity of
                  Transition-Metal-Doped $\ce{TiO2}$ (110)},
  journal =	 {J. Phys. Chem. C},
  volume =	 117,
  number =	 1,
  pages =	 {460--465},
  year =	 2012,
  publisher =	 {ACS Publications},
}

@article{yan-2013-calcul,
  author =	 {Yan, Jun and N{\o}rskov, Jens K},
  title =	 {Calculated Formation and Reaction Energies of {$3d$}
                  Transition Metal Oxides Using a Hierarchy of
                  Exchange-Correlation Functionals},
  journal =	 {Phys. Rev. B},
  volume =	 88,
  number =	 24,
  pages =	 245204,
  year =	 2013,
  publisher =	 {APS},
}

@article{jain-2011,
  author =	 {Jain, Anubhav and Hautier, Geoffroy and Moore,
                  Charles J. and Ping Ong, Shyue and Fischer,
                  Christopher C. and Mueller, Tim and Persson, Kristin
                  A. and Ceder, Gerbrand},
  title =	 {A High-throughput Infrastructure for Density
                  Functional Theory Calculations},
  journal =	 {Comp. Mater. Sci.},
  volume =	 50,
  number =	 8,
  pages =	 {2295--2310},
  year =	 2011,
  publisher =	 {Elsevier},
}

@article{aykol-2014-local-gga,
  author =	 {Aykol, Muratahan and Wolverton, C.},
  title =	 {Local Environment Dependent GGA+ U Method for
                  Accurate Thermochemistry of Transition Metal
                  Compounds},
  journal =	 {Phys. Rev. B},
  volume =	 90,
  number =	 11,
  pages =	 115105,
  year =	 2014,
  publisher =	 {APS},
}

@article{hu-2011-choic-u,
  author =	 {Hu, Zhenpeng and Metiu, Horia},
  title =	 {Choice of U for DFT+U Calculations for Titanium
                  Oxides},
  journal =	 {J. Phys. Chem. C},
  volume =	 115,
  number =	 13,
  pages =	 {5841--5845},
  year =	 2011,
  publisher =	 {ACS Publications},
}

@article{sanchez-2014-in-situ,
  author =	 {Sanchez Casalongue, Hernan G. and Ng, May Ling and
                  Kaya, Sarp and Friebel, Daniel and Ogasawara,
                  Hirohito and Nilsson, Anders},
  title =	 {In Situ Observation of Surface Species on Iridium
                  Oxide Nanoparticles during the Oxygen Evolution
                  Reaction},
  journal =	 {Angew. Chem. Int. Ed.},
  volume =	 126,
  pages =	 {7297--7300},
  year =	 2014,
  publisher =	 {Wiley Online Library},
}

@article{silva-2000-in-ruo2,
  author =	 "L. M. Da Silva and J. F. C Boodts and L. A. DeFaria",
  title =	 {'In Situ' and 'Ex Situ' Characterization of the
                  Surface Properties of the $\ce{RuO2}$(x)+$\ce{Co3O4}$(1-x)
                  System},
  journal =	 "Electrochim. Acta",
  volume =	 45,
  number =	 17,
  pages =	 "2719--2727",
  year =	 2000,
  doi =		 {10.1016/S0013-4686(00)00384-4},
  url =
                  "http://www.sciencedirect.com/science/article/pii/S0013468600003844",
  issn =	 "0013-4686",
  keywords =	 "Oxide mixtures",
  keywords =	 "Oxide mixtures",
  keywords =	 "Oxide mixtures",
  keywords =	 "Oxide mixtures",
  abstract =	 "Ti-supported RuO2+Co3O4 electrodes, prepared at
                  470C, were characterized by SEM, XRD, open-circuit
                  potential (Eoc) and \{CV\} measurements. Binary
                  mixtures has much higher areas compared with the
                  pure oxides being the oxide morphology of mixtures
                  with higher than 50 mol% RuO2 contents very similar
                  to Ti/RuO2. \{XRD\} measurements of oxides showed
                  intermediate compositions to be amorphous while
                  those having close to pure compositions are
                  crystalline. Eoc data support that the surface
                  electrochemistry of mixtures is controlled by the
                  RuIII/RuIV redox couple. In situ \{CV\}
                  characterization, consistent with \{SEM\} and
                  \{XRD\} results, showed the systematic substitution
                  of Co3O4 by RuO2 to result in a significant increase
                  in the current. In acid medium an intense cathodic
                  current, attributed to CoO cathodic dissolution, is
                  observed with Co3O4. Introduction of RuO2, however,
                  stabilize the coatings. ",
}

@article{ramirez-2014-evaluat-mnox,
  author =	 {Ram{\'\i}rez, Alejandra and Hillebrand, Philipp and
                  Stellmach, Diana and May, Matthias M. and Bogdanoff,
                  Peter and Fiechter, Sebastian},
  title =	 {Evaluation of $\ce{MnO_{x}}$, $\ce{Mn2O3}$, and $\ce{Mn3O4}$
                  Electrodeposited Films for the Oxygen Evolution
                  Reaction of Water},
  journal =	 {J. Phys. Chem. C},
  volume =	 118,
  number =	 26,
  pages =	 {14073-14081},
  year =	 2014,
  doi =		 {10.1021/jp500939d},
  url =		 { http://dx.doi.org/10.1021/jp500939d },
  eprint =	 { http://dx.doi.org/10.1021/jp500939d },
}

@article{gorlin-2010,
  author =	 {Gorlin, Yelena and Jaramillo, Thomas F.},
  title =	 {A Bifunctional Nonprecious Metal Catalyst for Oxygen
                  Reduction and Water Oxidation},
  journal =	 {J. Am. Chem. Soc.},
  volume =	 132,
  number =	 39,
  pages =	 {13612--13614},
  year =	 2010,
  publisher =	 {ACS Publications},
}

@article{pourbaix-1974-atlas,
  author =	 {Pourbaix, Marcel},
  title =	 {Atlas of Electrochemical Equilibria in Aqueous
                  Solutions},
  year =	 {1974},
  publisher =	 {National Association of Corrosion Engineers},
}

@article{miles-1976-period,
  author =	 {Miles, M. H. and Thomason, M. A.},
  title =	 {Periodic Variations of Overvoltages for Water
                  Electrolysis in Acid Solutions From Cyclic
                  Voltammetric Studies},
  journal =	 {J. Electrochem. Soc.},
  volume =	 123,
  number =	 10,
  pages =	 {1459--1461},
  year =	 1976,
  publisher =	 {The Electrochemical Society},
}

@article{cherevko-2014-dissol-noble,
  author =	 {Cherevko, Serhiy and Zeradjanin, Aleksandar R. and
                  Topalov, Angel A. and Kulyk, Nadiia and Katsounaros,
                  Ioannis and Mayrhofer, Karl JJ},
  title =	 {Dissolution of Noble Metals During Oxygen Evolution
                  in Acidic Media},
  journal =	 {ChemCatChem},
  volume =	 6,
  number =	 8,
  pages =	 {2219--2223},
  year =	 2014,
  publisher =	 {Wiley Online Library},
}

@article{noerskov-2009-towar,
  author =	 {N{\o}rskov, Jens Kehlet and Bligaard, Thomas and
                  Rossmeisl, Jan and Christensen, Claus Hviid},
  title =	 {Towards the Computational Design of Solid Catalysts},
  journal =	 {Nat. Chem.},
  volume =	 1,
  number =	 1,
  pages =	 {37--46},
  year =	 2009,
  publisher =	 {Nature Publishing Group},
}

@article{greeley-2006-comput,
  author =	 {Greeley, Jeff and Jaramillo, Thomas F. and Bonde,
                  Jacob and Chorkendorff, I. B. and N{\o}rskov, Jens K},
  title =	 {Computational High-throughput Screening of
                  Electrocatalytic Materials for Hydrogen Evolution},
  journal =	 {Nat. Mater.},
  volume =	 5,
  number =	 11,
  pages =	 {909--913},
  year =	 2006,
  publisher =	 {Nature Publishing Group},
}

@article{norskov-2002-univer-heter-catal,
  author =	 "J. K. N{\o}rskov and T. Bligaard and A. Logadottir and
                  S. Bahn and L.B. Hansen and M. Bollinger and
                  H. Bengaard and B. Hammer and Z. Sljivancanin and
                  M. Mavrikakis and Y. Xu and S. Dahl and
                  C. J. H. Jacobsen",
  title =	 "Universality in Heterogeneous Catalysis ",
  journal =	 "J. Catal. ",
  volume =	 209,
  number =	 2,
  pages =	 "275--278",
  year =	 2002,
  doi =		 {10.1006/jcat.2002.3615},
  url =
                  "http://www.sciencedirect.com/science/article/pii/S0021951702936158",
  issn =	 "0021-9517",
  abstract =	 "Based on an extensive set of density functional
                  theory calculations it is shown that for a class of
                  catalytic reactions there is a universal, reactant
                  independent relation between the reaction activation
                  energy and the stability of reaction
                  intermediates. This leads directly to a universal
                  relationship between adsorption energies and
                  catalytic activity, which is used to pinpoint what
                  it is that determines the best catalyst for a given
                  reaction. The universality principle rationalizes a
                  number of known facts about catalysts and points to
                  new ways of improving them. ",
}

@article{michaelides-2003-ident,
  author =	 {Michaelides, Angelos and Liu, Z.-P. and Zhang, C. J. and
                  Alavi, Ali and King, David A and Hu, P},
  title =	 {Identification of General Linear Relationships
                  Between Activation Energies and Enthalpy Changes for
                  Dissociation Reactions At Surfaces},
  journal =	 {J. Am. Chem. Soc.},
  volume =	 125,
  number =	 13,
  pages =	 {3704--3705},
  year =	 2003,
  publisher =	 {ACS Publications},
}

@article{wang-2006-oxidat,
  author =	 {Wang, Lei and Maxisch, Thomas and Ceder, Gerbrand},
  title =	 {Oxidation Energies of Transition Metal Oxides Within
                  the {$\mathrm{GGA}+\mathrm{U}$} Framework},
  journal =	 {Phys. Rev. B},
  volume =	 73,
  issue =	 19,
  pages =	 195107,
  year =	 2006,
  doi =		 {10.1103/PhysRevB.73.195107},
  url =		 {http://link.aps.org/doi/10.1103/PhysRevB.73.195107},
  numpages =	 6,
  month =	 {May},
  publisher =	 {American Physical Society},
}

@article{man-2011-univer,
  author =	 {Man, Isabela C. and Su, Hai-Yan and Calle-Vallejo,
                  Federico and Hansen, Heine A. and Mart{\'\i}nez,
                  Jos{\'e} I. and Inoglu, Nilay G. and Kitchin, John and
                  Jaramillo, Thomas F. and N{\o}rskov, Jens K. and
                  Rossmeisl, Jan},
  title =	 {Universality in Oxygen Evolution Electrocatalysis on
                  Oxide Surfaces},
  journal =	 {ChemCatChem},
  volume =	 3,
  number =	 7,
  pages =	 {1159--1165},
  year =	 2011,
  publisher =	 {Wiley Online Library},
}

@article{mom-2014-model-oxygen,
  author =	 {Mom, Rik V. and Cheng, Jun and Koper, Marc T. M. and
                  Sprik, Michiel},
  title =	 {Modeling the Oxygen Evolution Reaction on Metal
                  Oxides: The Infuence of Unrestricted DFT
                  Calculations},
  journal =	 {J. Phys. Chem. C},
  volume =	 118,
  number =	 8,
  pages =	 {4095--4102},
  year =	 2014,
  publisher =	 {ACS Publications},
}

@article{calle-vallejo-2013-oxygen,
  author =	 {Calle-Vallejo, F and Mart{\'\i}nez, JI and
                  Garc{\'\i}a-Lastra, Juan Maria and Abad, E. and
                  Koper, M. T. M.},
  title =	 {Oxygen Reduction and Evolution At Single-metal
                  Active Sites: Comparison Between Functionalized
                  Graphitic Materials and Protoporphyrins},
  journal =	 {Surf. Sci.},
  volume =	 607,
  pages =	 {47--53},
  year =	 2013,
  publisher =	 {Elsevier},
}

@article{campbell-2013-enthal-entrop,
  author =	 {Campbell, Charles T. and Sellers, Jason R. V.},
  title =	 {Enthalpies and Entropies of Adsorption on
                  Well-Defined Oxide Surfaces: Experimental
                  Measurements},
  journal =	 {Chem. Rev.},
  volume =	 113,
  number =	 6,
  pages =	 {4106--4135},
  year =	 2013,
  publisher =	 {ACS Publications},
}

@article{dau-2010,
  author =	 {Dau, Holger and Limberg, Christian and Reier, Tobias
                  and Risch, Marcel and Roggan, Stefan and Strasser,
                  Peter},
  title =	 {The Mechanism of Water Oxidation: From Electrolysis
                  Via Homogeneous To Biological Catalysis},
  journal =	 {ChemCatChem},
  volume =	 2,
  number =	 7,
  pages =	 {724--761},
  year =	 2010,
  publisher =	 {Wiley Online Library},
}

@article{parent-2014-progr-base,
  author =	 {Parent, Alexander Rene and Sakai, Ken},
  title =	 {Progress in Base-Metal Water Oxidation Catalysis},
  journal =	 {ChemSusChem},
  volume =	 7,
  number =	 8,
  pages =	 {2070--2080},
  year =	 2014,
  publisher =	 {Wiley Online Library},
}

@article{liao-2012-water,
  author =	 {Liao, Peilin and Keith, John A. and Carter, Emily A.},
  title =	 {Water Oxidation on Pure and Doped Hematite (0001)
                  Surfaces: Prediction of Co and Ni As Effective
                  Dopants for Electrocatalysis},
  journal =	 {J. Am. Chem. Soc.},
  volume =	 134,
  number =	 32,
  pages =	 {13296--13309},
  year =	 2012,
  publisher =	 {ACS Publications},
}

@article{suntivich-2011,
  author =	 {Suntivich, Jin and May, Kevin J. and Gasteiger,
                  Hubert A and Goodenough, John B. and Shao-Horn, Yang},
  title =	 {A Perovskite Oxide Optimized for Oxygen Evolution
                  Catalysis From Molecular Orbital Principles},
  journal =	 {Science},
  volume =	 334,
  number =	 6061,
  pages =	 {1383--1385},
  year =	 2011,
  publisher =	 {American Association for the Advancement of Science},
}

@article{vojvodic-2011-optim,
  author =	 {Vojvodic, Aleksandra and Norskov, Jens K.},
  title =	 {Optimizing Perovskites for the Water-splitting
                  Reaction},
  journal =	 {Science},
  volume =	 334,
  number =	 6061,
  pages =	 {1355--1356},
  year =	 2011,
  publisher =	 {American Association for the Advancement of Science},
}

@article{garcia-mota-2012-impor,
  author =	 {Garcia-Mota, Monica and Bajdich, Michal and
                  Viswanathan, Venkatasubramanian and Vojvodic,
                  Aleksandra and Bell, Alexis T. and N{\o}rskov, Jens
                  K.},
  title =	 {Importance of Correlation in Determining
                  Electrocatalytic Oxygen Evolution Activity on Cobalt
                  Oxides},
  journal =	 {J. Phys. Chem. C},
  volume =	 116,
  number =	 39,
  pages =	 {21077--21082},
  year =	 2012,
  publisher =	 {ACS Publications},
}

@article{steegstra-2013-revis-redox,
  author =	 {Steegstra, Patrick and Busch, Michael and Panas,
                  Itai and Ahlberg, Elisabet},
  title =	 {Revisiting the Redox Properties of Hydrous Iridium
                  Oxide Films in the Context of Oxygen Evolution},
  journal =	 {J. Phys. Chem. C},
  volume =	 117,
  number =	 40,
  pages =	 {20975--20981},
  year =	 2013,
  publisher =	 {ACS Publications},
}

@article{busch-2012-water-oxidat,
  author =	 {Busch, Michael and Ahlberg, Elisabet and Panas,
                  Itai},
  title =	 {Water Oxidation on $\ce{MnO_{x}}$ and $\ce{IrO_{x}}$: Why Similar
                  Performance?},
  journal =	 {J. Phys. Chem. C},
  volume =	 117,
  number =	 1,
  pages =	 {288--292},
  year =	 2012,
  publisher =	 {ACS Publications},
}

@article{halck-2014-beyon,
  author =	 "Halck, Niels Bendtsen and Petrykin, Valery and
                  Krtil, Petr and Rossmeisl, Jan",
  title =	 "Beyond the Volcano Limitations in Electrocatalysis -
                  Oxygen Evolution Reaction",
  journal =	 "Phys. Chem. Chem. Phys.",
  volume =	 16,
  pages =	 "13682-13688",
  year =	 2014,
  doi =		 "10.1039/C4CP00571F",
  url =		 "http://dx.doi.org/10.1039/C4CP00571F",
  issue =	 27,
  publisher =	 "The Royal Society of Chemistry",
  abstract =	 "Oxygen evolution catalysis is restricted by the
                  interdependence of adsorption energies of the
                  reaction intermediates and the surface
                  reactivity. The interdependence reduces the number
                  of degrees of freedom available for catalyst
                  optimization. Here it is demonstrated that this
                  limitation can be removed by active site
                  modification. This can be achieved on ruthenia by
                  incorporation of Ni or Co into the surface{,} which
                  activates a proton donor-acceptor functionality on
                  the conventionally inactive bridge surface
                  sites. This enhances the actual measured oxygen
                  evolution activity of the catalyst significantly
                  compared to conventional ruthenia.",
}

@article{medford-2014-asses,
  author =	 {Medford, Andrew J. and Wellendorff, Jess and
                  Vojvodic, Aleksandra and Studt, Felix and
                  Abild-Pedersen, Frank and Jacobsen, Karsten W. and
                  Bligaard, Thomas and N{\o}rskov, Jens K.},
  title =	 {Assessing the Reliability of Calculated Catalytic
                  Ammonia Synthesis Rates},
  journal =	 {Science},
  volume =	 345,
  number =	 6193,
  pages =	 {197--200},
  year =	 2014,
  publisher =	 {American Association for the Advancement of Science},
}

@article{rossmeisl-2007-elect,
  author =	 {Rossmeisl, Jan and Qu, Z.-W. and Zhu, H. and Kroes, G.-J.
                  and N{\o}rskov, Jens Kehlet},
  title =	 {Electrolysis of Water on Oxide Surfaces},
  journal =	 {J. Electroanal. Chem.},
  volume =	 607,
  number =	 1,
  pages =	 {83--89},
  year =	 2007,
  publisher =	 {Elsevier},
}

@book{dominik-2010-org-mode,
  author =	 {Carsten Dominik},
  title =	 {The Org-Mode 7 Reference Manual: Organize Your Life
                  with GNU Emacs},
  publisher =	 {Network Theory},
  year =	 2010,
  address =	 {UK},
  note =	 {with contributions by David O'Toole, Bastien Guerry,
                  Philip Rooke, Dan Davison, Eric Schulte, and Thomas
                  Dye}
}

@Misc{xu-suppor,
  author =	 {Zhongnan Xu and  Jan Rossmeisl and John R. Kitchin},
  title =	 {Supporting data for: A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides. doi:10.5281/zenodo.12635},
  website={https://zenodo.org/record/12635},
  doi = {10.5281/zenodo.12635}
}

@article{kulik-2011-accur-poten,
  author =	 {Kulik, Heather J. and Marzari, Nicola},
  title =	 {{A}ccurate Potential Energy Surfaces With a
                  {DFT+U(R)} Approach},
  journal =	 {J. Chem. Phys.},
  volume =	 135,
  number =	 19,
  pages =	 {194105--194105},
  year =	 2011,
  doi =		 {10.1063/1.3660353},
  publisher =	 {American Institute of Physics},
}

@article{nolan-2006-hole-al,
  author =	 "Nolan, Michael and Watson, Graeme W.",
  title =	 {Hole Localization in Al Doped Silica: A DFT+U
                  Description},
  journal =	 "J. Chem. Phys.",
  volume =	 125,
  number =	 14,
  pages =	 144701,
  year =	 2006,
  doi =		 {10.1063/1.2354468},
  url =
                  "http://scitation.aip.org/content/aip/journal/jcp/125/14/10.1063/1.2354468",
  eid =		 144701,
}

@article{bajdich-2014-surfac-energ,
  author =	 {Bajdich, Michal and N{\o}rskov, Jens K. and Vojvodic,
                  Aleksandra},
  title =	 {Surface Energetics of Alkaline-Earth Metal Oxides:
                  Trends in Stability and Adsorption of Small
                  Molecules},
  journal =	 {arXiv preprint arXiv:1412.6585},
  year =	 2014,
}

@article{akhade-2012-effec-strain,
  author =	 {Akhade, Sneha A and Kitchin, John R.},
  title =	 {Effects of Strain, d-Band Filling, and Oxidation
                  State on the Surface Electronic Structure and
                  Reactivity of 3d Perovskite Surfaces},
  journal =	 {J. Chem. Phys.},
  volume =	 137,
  number =	 8,
  pages =	 084703,
  year =	 2012,
  doi =		 {10.1063/1.4746117},
  publisher =	 {AIP Publishing},
}

@article{curnan-2014-effec-concen,
  author =	 {Curnan, Matthew T. and Kitchin, John R.},
  title =	 {Effects of Concentration, Crystal Structure,
                  Magnetism, and Electronic Structure Method on
                  First-Principles Oxygen Vacancy Formation Energy
                  Trends in Perovskites},
  journal =	 {J. Phys. Chem. C},
  volume =	 118,
  number =	 49,
  pages =	 {28776-28790},
  year =	 2014,
  doi =		 {10.1021/jp507957n},
  url =		 { http://dx.doi.org/10.1021/jp507957n },
  eprint =	 { http://dx.doi.org/10.1021/jp507957n },
}

@article{calle-vallejo-2013-number,
  author =	 "Calle-Vallejo, Federico and Inoglu, Nilay G. and Su,
                  Hai-Yan and Martinez, Jose I. and Man, Isabela
                  C. and Koper, Marc T. M. and Kitchin, John R. and
                  Rossmeisl, Jan",
  title =	 {Number of Outer Electrons As Descriptor for
                  Adsorption Processes on Transition Metals and Their
                  Oxides},
  journal =	 "Chem. Sci.",
  volume =	 4,
  pages =	 "1245-1249",
  year =	 2013,
  doi =		 "10.1039/C2SC21601A",
  url =		 "http://dx.doi.org/10.1039/C2SC21601A",
  issue =	 3,
  publisher =	 "The Royal Society of Chemistry",
  abstract =	 "The trends in adsorption energies of the
                  intermediates of the oxygen reduction and evolution
                  reactions on transition metals and their oxides are
                  smoothly captured by the number of outer
                  electrons. This unique descriptor permits the
                  construction of predictive adsorption-energy grids
                  and explains the existence of scaling relationships
                  among these compounds.",
}


@article{giannozzi-2009-quant-espres,
  author =	 {Paolo Giannozzi and Stefano Baroni and Nicola Bonini
                  and Matteo Calandra and Roberto Car and Carlo
                  Cavazzoni and Davide Ceresoli and Guido L. Chiarotti
                  and Matteo Cococcioni and Ismaila Dabo and Andrea
                  Dal Corso and Stefano de Gironcoli and Stefano
                  Fabris and Guido Fratesi and Ralph Gebauer and Uwe
                  Gerstmann and Christos Gougoussis and Anton Kokalj
                  and Michele Lazzeri and Layla Martin-Samos and
                  Nicola Marzari and Francesco Mauri and Riccardo
                  Mazzarello and Stefano Paolini and Alfredo
                  Pasquarello and Lorenzo Paulatto and Carlo Sbraccia
                  and Sandro Scandolo and Gabriele Sclauzero and Ari P.
                  Seitsonen and Alexander Smogunov and Paolo Umari and
                  Renata M Wentzcovitch},
  title =	 {{Quantum ESPRESSO}: a modular and open-source
                  software project for quantum simulations of
                  materials},
  journal =	 {Journal of Physics: Condensed Matter},
  volume =	 21,
  number =	 39,
  pages =	 395502,
  year =	 2009,
  url =		 {http://stacks.iop.org/0953-8984/21/i=39/a=395502},
  abstract =	 {QUANTUM ESPRESSO is an integrated suite of computer
                  codes for electronic-structure calculations and
                  materials modeling, based on density-functional
                  theory, plane waves, and pseudopotentials
                  (norm-conserving, ultrasoft, and projector-augmented
                  wave). The acronym ESPRESSO stands for opEn Source
                  Package for Research in Electronic Structure,
                  Simulation, and Optimization . It is freely
                  available to researchers around the world under the
                  terms of the GNU General Public License. QUANTUM
                  ESPRESSO builds upon newly-restructured
                  electronic-structure codes that have been developed
                  and tested by some of the original authors of novel
                  electronic-structure algorithms and applied in the
                  last twenty years by some of the leading materials
                  modeling groups worldwide.  Innovation and
                  efficiency are still its main focus, with special
                  attention paid to massively parallel architectures,
                  and a great effort being devoted to user
                  friendliness. QUANTUM ESPRESSO is evolving towards a
                  distribution of independent and interoperable codes
                  in the spirit of an open-source project, where
                  researchers active in the field of
                  electronic-structure calculations are encouraged to
                  participate in the project by contributing their own
                  codes or by implementing their own ideas into
                  existing codes.},
}