Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics

Sr- and Mn-doped LaAlO3−δ for solar thermochemical H2 and CO production

(2013) Anthony H. McDaniel et al.   Energy & Environmental Science

A New Reactor Concept for Efficient Solar-Thermochemical Fuel Production

(2013) Ivan Ermanoski et al.   JOURNAL OF SOLAR ENERGY ENGINEERING-TRANSACTIONS OF THE ASME

Generalized trends in the formation energies of perovskite oxides

(2013) ZhenHua Zeng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells

(2013) M. M. Kuklja et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Convergence of density and hybrid functional defect calculations for compound semiconductors

(2013) Haowei Peng et al.   PHYSICAL REVIEW B

Efficient Generation of H2 by Splitting Water with an Isothermal Redox Cycle

(2013) C. L. Muhich et al.   SCIENCE

First principles study on oxygen vacancy formation in rock salt-type oxides MO (M: Mg, Ca, Sr and Ba)

(2012) Takashi Yamamoto et al.   CERAMICS INTERNATIONAL

Oxygen exchange kinetics on solid oxide fuel cell cathode materials—general trends and their mechanistic interpretation

(2012) Lei Wang et al.   JOURNAL OF MATERIALS RESEARCH

Screened hybrid functional applied to 3d0→3d8transition-metal perovskites LaMO3(M = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

(2012) Jiangang He et al.   PHYSICAL REVIEW B

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

(2011) Michele Pavone et al.   Energy & Environmental Science

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

(2011) Yueh-Lin Lee et al.   Energy & Environmental Science

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

(2011) Jin Suntivich et al.   Nature Chemistry

Trends in Stability of Perovskite Oxides

(2010) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-Flux Solar-Driven Thermochemical Dissociation of CO2 and H2O Using Nonstoichiometric Ceria

(2010) W. C. Chueh et al.   SCIENCE

Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations

(2009) YongMan Choi et al.   JOURNAL OF POWER SOURCES

Formation energies of rutile metal dioxides using density functional theory

(2009) J. I. Martínez et al.   PHYSICAL REVIEW B

First-principles thermodynamic framework for the evaluation of thermochemicalH2O- orCO2-splitting materials

(2009) B. Meredig et al.   PHYSICAL REVIEW B

Ab initioenergetics ofLaBO3(001)(B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes

(2009) Yueh-Lin Lee et al.   PHYSICAL REVIEW B

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B