CO and CO2 hydrogenation to methanol calculated using the BEEF-vdW functional

Felix Studt; Frank Abild-Pedersen; Joel B. Varley; Jens K. Nørskov

doi:10.1007/s10562-012-0947-5

CO and CO₂ hydrogenation to methanol calculated using the BEEF-vdW functional

Felix Studt^*
, Frank Abild-Pedersen
, Joel B. Varley
, Jens K. Nørskov

^*Corresponding author for this work

SLAC National Accelerator Laboratory
Stanford University

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

Abstract

Hydrogenation of CO and CO₂ to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO₂ hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO₂ is only described correctly with BEEF-vdW.

Original language	English
Journal	Catalysis Letters
Volume	143
Issue number	1
Pages (from-to)	71-73
Number of pages	3
ISSN	1011-372X
DOIs	https://doi.org/10.1007/s10562-012-0947-5
Publication status	Published - 2013
Externally published	Yes

Keywords

Copper
Density functional theory calculations
Methanol synthesis
Reaction mechanism
van der Waals

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10.1007/s10562-012-0947-5

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Cite this

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title = "CO and CO2 hydrogenation to methanol calculated using the BEEF-vdW functional",

abstract = "Hydrogenation of CO and CO2 to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO2 hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO2 is only described correctly with BEEF-vdW.",

keywords = "Copper, Density functional theory calculations, Methanol synthesis, Reaction mechanism, van der Waals",

author = "Felix Studt and Frank Abild-Pedersen and Varley, \{Joel B.\} and N{\o}rskov, \{Jens K.\}",

year = "2013",

doi = "10.1007/s10562-012-0947-5",

language = "English",

volume = "143",

pages = "71--73",

journal = "Catalysis Letters",

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TY - JOUR

T1 - CO and CO2 hydrogenation to methanol calculated using the BEEF-vdW functional

AU - Studt, Felix

AU - Abild-Pedersen, Frank

AU - Varley, Joel B.

AU - Nørskov, Jens K.

PY - 2013

Y1 - 2013

N2 - Hydrogenation of CO and CO2 to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO2 hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO2 is only described correctly with BEEF-vdW.

AB - Hydrogenation of CO and CO2 to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO2 hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO2 is only described correctly with BEEF-vdW.

KW - Copper

KW - Density functional theory calculations

KW - Methanol synthesis

KW - Reaction mechanism

KW - van der Waals

U2 - 10.1007/s10562-012-0947-5

DO - 10.1007/s10562-012-0947-5

M3 - Journal article

AN - SCOPUS:84872595808

SN - 1011-372X

VL - 143

SP - 71

EP - 73

JO - Catalysis Letters

JF - Catalysis Letters

IS - 1

ER -