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

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

doi:10.1007/s10562-016-1708-7

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

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.

Original language	English
Journal	Catalysis Letters
Volume	146
Issue number	4
Pages (from-to)	718-724
ISSN	1011-372X
DOIs	https://doi.org/10.1007/s10562-016-1708-7
Publication status	Published - 2016
Externally published	Yes

Keywords

DFT
Heterogeneous catalysis
Kinetic modeling

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Tsai, C., Lee, K., Yoo, J. S., Liu, X., Aljama, H., Chen, L. D., Dickens, C. F., Geisler, T. S., Guido, C. J., Joseph, T. M., Kirk, C. S., Latimer, A. A., Loong, B., McCarty, R. J., Montoya, J. H., Power, L., Singh, A. R., Willis, J. J., Winterkorn, M. M., ... Nørskov, J. K. (2016). Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. Catalysis Letters, 146(4), 718-724. https://doi.org/10.1007/s10562-016-1708-7

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title = "Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening",

abstract = "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.",

keywords = "DFT, Heterogeneous catalysis, Kinetic modeling",

author = "Charlie Tsai and Kyoungjin Lee and Yoo, {Jong Suk} and Xinyan Liu and Hassan Aljama 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 Brandon Loong and McCarty, {Ryan J.} and Montoya, {Joseph H.} and Lasana Power and Singh, {Aayush R.} and Willis, {Joshua J.} and Winterkorn, {Martin M.} and Mengyao Yuan and Zhao, {Zhi Jian} and Jennifer Wilcox and N{\o}rskov, {Jens K.}",

year = "2016",

doi = "10.1007/s10562-016-1708-7",

language = "English",

volume = "146",

pages = "718--724",

journal = "Catalysis Letters",

issn = "1011-372X",

publisher = "Springer New York",

number = "4",

}

Tsai, C, Lee, K, Yoo, JS, Liu, X, Aljama, H, Chen, LD, Dickens, CF, Geisler, TS, Guido, CJ, Joseph, TM, Kirk, CS, Latimer, AA, Loong, B, McCarty, RJ, Montoya, JH, Power, L, Singh, AR, Willis, JJ, Winterkorn, MM, Yuan, M, Zhao, ZJ, Wilcox, J & Nørskov, JK 2016, 'Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening', Catalysis Letters, vol. 146, no. 4, pp. 718-724. https://doi.org/10.1007/s10562-016-1708-7

TY - JOUR

T1 - Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening

AU - Tsai, Charlie

AU - Lee, Kyoungjin

AU - Yoo, Jong Suk

AU - Liu, Xinyan

AU - Aljama, Hassan

AU - Chen, Leanne D.

AU - Dickens, Colin F.

AU - Geisler, Taylor S.

AU - Guido, Chris J.

AU - Joseph, Thomas M.

AU - Kirk, Charlotte S.

AU - Latimer, Allegra A.

AU - Loong, Brandon

AU - McCarty, Ryan J.

AU - Montoya, Joseph H.

AU - Power, Lasana

AU - Singh, Aayush R.

AU - Willis, Joshua J.

AU - Winterkorn, Martin M.

AU - Yuan, Mengyao

AU - Zhao, Zhi Jian

AU - Wilcox, Jennifer

AU - Nørskov, Jens K.

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

KW - DFT

KW - Heterogeneous catalysis

KW - Kinetic modeling

U2 - 10.1007/s10562-016-1708-7

DO - 10.1007/s10562-016-1708-7

M3 - Journal article

AN - SCOPUS:84960333707

SN - 1011-372X

VL - 146

SP - 718

EP - 724

JO - Catalysis Letters

JF - Catalysis Letters

IS - 4

ER -

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

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