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

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

来源：Catalysis Letters, 2016, 146(4): 718-724.

DOI：10.1007/s10562-016-1708-7

• Heterogeneous catalysis
• Kinetic modeling
• DFT

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.

• 出版日期2016-4
• 单位天津大学