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Title: Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening

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. As a result, 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.
Authors:
 [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [3] ;  [1] ;  [2] ;  [2] ;  [2] ;  [1] ;  [1] ;  [2] ;  [4] ;  [1] ;  [5] ;  [1] ;  [2] ;  [2] ;  [2] more »;  [6] ;  [2] ;  [1] « less
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Stanford Univ., Stanford, CA (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  4. Stanford Univ., Stanford, CA (United States). Dept. of Geological Sciences
  5. Stanford Univ., Stanford, CA (United States). Dept. of Civil and Environmental Engineering
  6. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Tianjin Univ., Tianjin (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin (China)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Catalysis Letters
Additional Journal Information:
Journal Volume: 146; Journal Issue: 4; Journal ID: ISSN 1011-372X
Publisher:
Springer
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; heterogeneous catalysis; kinetic modeling; DFT
OSTI Identifier:
1256503

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, and Nørskov, Jens K.. Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening. United States: N. p., Web. doi:10.1007/s10562-016-1708-7.
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, & Nørskov, Jens K.. Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening. United States. doi:10.1007/s10562-016-1708-7.
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, and Nørskov, Jens K.. 2016. "Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening". United States. doi:10.1007/s10562-016-1708-7. https://www.osti.gov/servlets/purl/1256503.
@article{osti_1256503,
title = {Direct water decomposition on transition metal surfaces: Structural dependence and catalytic screening},
author = {Tsai, Charlie and Lee, Kyoungjin and Yoo, Jong Suk and Liu, Xinyan and Aljama, Hassan and Chen, Leanne D. and Dickens, Colin F. and Geisler, Taylor S. and Guido, Chris J. and Joseph, Thomas M. and Kirk, Charlotte S. and Latimer, Allegra A. and Loong, Brandon and McCarty, Ryan J. and Montoya, Joseph H. and Power, Lasana and Singh, Aayush R. and Willis, Joshua J. and Winterkorn, Martin M. and Yuan, Mengyao and Zhao, Zhi -Jian and Wilcox, Jennifer and Nørskov, Jens K.},
abstractNote = {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. As a result, 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.},
doi = {10.1007/s10562-016-1708-7},
journal = {Catalysis Letters},
number = 4,
volume = 146,
place = {United States},
year = {2016},
month = {2}
}