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Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening

by Latimer, Allegra A. , Montoya, Joseph H. , Kirk, Charlotte S. , Winterkorn, Martin M. , Joseph, Thomas M. , Willis, Joshua J. , Guido, Chris J. , Dickens, Colin F. , Yuan, Mengyao , McCarty, Ryan J. , Yoo, Jong Suk , Lee, Kyoungjin , Chen, Leanne D. , Aljama, Hassan , Tsai, Charlie , Zhao, Zhi-Jian , Liu, Xinyan , Loong, Brandon , Singh, Aayush R. , Geisler, Taylor S. , Power, Lasana , Wilcox, Jennifer , Nørskov, Jens K.

in Alloys / Analysis / Binary alloys / Catalysis / Chemistry / Chemistry and Materials Science / Decomposition / Density functional theory / Density functionals / Dependence / DFT / Flat surfaces / heterogeneous catalysis / Industrial Chemistry/Chemical Engineering / INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY / kinetic modeling / Metal surfaces / Organometallic Chemistry / Physical Chemistry / Specific gravity / Transition metal compounds / Transition metals

2016

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Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening

2016

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2016

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Journal Article

Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening

Latimer, Allegra A.,

Montoya, Joseph H.,

Kirk, Charlotte S.,

Winterkorn, Martin M.,

Joseph, Thomas M.,

Willis, Joshua J.,

Guido, Chris J.,

Dickens, Colin F.,

Yuan, Mengyao,

McCarty, Ryan J.,

Yoo, Jong Suk,

Lee, Kyoungjin,

Chen, Leanne D.,

Aljama, Hassan,

Tsai, Charlie,

Zhao, Zhi-Jian,

Liu, Xinyan,

Loong, Brandon,

Singh, Aayush R.,

Geisler, Taylor S.,

Power, Lasana,

Wilcox, Jennifer,

Nørskov, Jens K.

2016

Overview

Density functional theory calculations are used to investigate thermal water decomposition over the close-packed (111), stepped (211), and open (100) facets of transition metal surfaces. A descriptor-based approach is used to determine that the (211) facet leads to the highest possible rates. A range of 96 binary alloys were screened for their potential activity and a rate control analysis was performed to assess how the overall rate could be improved. Graphical Abstract

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Publisher

Springer US,Springer,Springer Nature B.V

Subject

/ Chemistry and Materials Science

/ Decomposition