Influence of CO poisoning on hydrogen chemisorption onto a Pt6 cluster

Liang Chen; Bei Chen; Chenggang Zhou; Jinping Wu; Robert C. Forrey; Hansong Cheng

doi:10.1021/jp803504k

Influence of CO poisoning on hydrogen chemisorption onto a Pt₆ cluster

Liang Chen, Bei Chen, Chenggang Zhou, Jinping Wu, Robert C. Forrey, Hansong Cheng

Division of Science (Berks)

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Abstract

We present a systematic study on the reactivity of a Pt₆ cluster toward H₂ dissociative chemisorption in the presence of CO molecules using density functional theory (DFT). The sequential adsorption and threshold desorption energies of H at varying CO coverage were identified. It was found that the main influence of CO molecules is to block the available active surface sites for H₂ dissociative chemisorption. In addition, our population and density of states analysis indicate that the poisoning effect is partially due to the loss of Pt(5d) electrons upon CO adsorption. The hydrogenation of CO is found to be endothermic.

Original language	English (US)
Pages (from-to)	13937-13942
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	112
Issue number	36
DOIs	https://doi.org/10.1021/jp803504k
State	Published - Sep 11 2008

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp803504k

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title = "Influence of CO poisoning on hydrogen chemisorption onto a Pt6 cluster",

abstract = "We present a systematic study on the reactivity of a Pt6 cluster toward H2 dissociative chemisorption in the presence of CO molecules using density functional theory (DFT). The sequential adsorption and threshold desorption energies of H at varying CO coverage were identified. It was found that the main influence of CO molecules is to block the available active surface sites for H2 dissociative chemisorption. In addition, our population and density of states analysis indicate that the poisoning effect is partially due to the loss of Pt(5d) electrons upon CO adsorption. The hydrogenation of CO is found to be endothermic.",

author = "Liang Chen and Bei Chen and Chenggang Zhou and Jinping Wu and Forrey, {Robert C.} and Hansong Cheng",

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T1 - Influence of CO poisoning on hydrogen chemisorption onto a Pt6 cluster

AU - Chen, Liang

AU - Chen, Bei

AU - Zhou, Chenggang

AU - Wu, Jinping

AU - Forrey, Robert C.

AU - Cheng, Hansong

PY - 2008/9/11

Y1 - 2008/9/11

N2 - We present a systematic study on the reactivity of a Pt6 cluster toward H2 dissociative chemisorption in the presence of CO molecules using density functional theory (DFT). The sequential adsorption and threshold desorption energies of H at varying CO coverage were identified. It was found that the main influence of CO molecules is to block the available active surface sites for H2 dissociative chemisorption. In addition, our population and density of states analysis indicate that the poisoning effect is partially due to the loss of Pt(5d) electrons upon CO adsorption. The hydrogenation of CO is found to be endothermic.

AB - We present a systematic study on the reactivity of a Pt6 cluster toward H2 dissociative chemisorption in the presence of CO molecules using density functional theory (DFT). The sequential adsorption and threshold desorption energies of H at varying CO coverage were identified. It was found that the main influence of CO molecules is to block the available active surface sites for H2 dissociative chemisorption. In addition, our population and density of states analysis indicate that the poisoning effect is partially due to the loss of Pt(5d) electrons upon CO adsorption. The hydrogenation of CO is found to be endothermic.

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DO - 10.1021/jp803504k

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EP - 13942

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 36

ER -

Influence of CO poisoning on hydrogen chemisorption onto a Pt₆ cluster

Abstract

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