A DFT study of CO dissociation on Ni (111) surface

Hiroshi Ohashi, Ionel M. Ciobîcǎ, Rutger A. van Santen

Onderzoeksoutput: Bijdrage aan congresPaper

Uittreksel

Density function theory has been used to describe the adsorption of C, O and CO on a Ni(111) surface. And two possible reaction pathways for CO dissociation have been investigated by using the nudged elastic band method. From our calculation results, the suitable dissociation pathway and the configuration of transition state have been identified. At the transition state, CO lies down on Ni surface. C of CO is situated on a bridge site and O of CO is also situated on a neighboring bridge site. The calculated activation energy is 104 kJ/mol. This value is coincident with reported experimental value. Analysis of the projected density of states for the transition state of CO dissociation reaction has been also carried out. It shows that the configuration of transition state in the suitable reaction pathway has a stronger interaction with Ni surface and is more stabilized in comparison with another reaction pathway.

Originele taal-2Engels
Pagina's101-110
Aantal pagina's10
StatusGepubliceerd - 1 dec 2006
Evenement16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals - Dhahran, Saudi-Arabië
Duur: 5 nov 20066 nov 2006

Congres

Congres16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals
LandSaudi-Arabië
StadDhahran
Periode5/11/066/11/06

Vingerafdruk

Discrete Fourier transforms
Probability density function
Activation energy
Adsorption

Citeer dit

Ohashi, H., Ciobîcǎ, I. M., & van Santen, R. A. (2006). A DFT study of CO dissociation on Ni (111) surface. 101-110. Paper gepresenteerd op 16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals, Dhahran, Saudi-Arabië.
Ohashi, Hiroshi ; Ciobîcǎ, Ionel M. ; van Santen, Rutger A. / A DFT study of CO dissociation on Ni (111) surface. Paper gepresenteerd op 16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals, Dhahran, Saudi-Arabië.10 blz.
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abstract = "Density function theory has been used to describe the adsorption of C, O and CO on a Ni(111) surface. And two possible reaction pathways for CO dissociation have been investigated by using the nudged elastic band method. From our calculation results, the suitable dissociation pathway and the configuration of transition state have been identified. At the transition state, CO lies down on Ni surface. C of CO is situated on a bridge site and O of CO is also situated on a neighboring bridge site. The calculated activation energy is 104 kJ/mol. This value is coincident with reported experimental value. Analysis of the projected density of states for the transition state of CO dissociation reaction has been also carried out. It shows that the configuration of transition state in the suitable reaction pathway has a stronger interaction with Ni surface and is more stabilized in comparison with another reaction pathway.",
author = "Hiroshi Ohashi and Ciob{\^i}cǎ, {Ionel M.} and {van Santen}, {Rutger A.}",
year = "2006",
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Ohashi, H, Ciobîcǎ, IM & van Santen, RA 2006, 'A DFT study of CO dissociation on Ni (111) surface', Paper gepresenteerd op 16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals, Dhahran, Saudi-Arabië, 5/11/06 - 6/11/06 blz. 101-110.

A DFT study of CO dissociation on Ni (111) surface. / Ohashi, Hiroshi; Ciobîcǎ, Ionel M.; van Santen, Rutger A.

2006. 101-110 Paper gepresenteerd op 16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals, Dhahran, Saudi-Arabië.

Onderzoeksoutput: Bijdrage aan congresPaper

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N2 - Density function theory has been used to describe the adsorption of C, O and CO on a Ni(111) surface. And two possible reaction pathways for CO dissociation have been investigated by using the nudged elastic band method. From our calculation results, the suitable dissociation pathway and the configuration of transition state have been identified. At the transition state, CO lies down on Ni surface. C of CO is situated on a bridge site and O of CO is also situated on a neighboring bridge site. The calculated activation energy is 104 kJ/mol. This value is coincident with reported experimental value. Analysis of the projected density of states for the transition state of CO dissociation reaction has been also carried out. It shows that the configuration of transition state in the suitable reaction pathway has a stronger interaction with Ni surface and is more stabilized in comparison with another reaction pathway.

AB - Density function theory has been used to describe the adsorption of C, O and CO on a Ni(111) surface. And two possible reaction pathways for CO dissociation have been investigated by using the nudged elastic band method. From our calculation results, the suitable dissociation pathway and the configuration of transition state have been identified. At the transition state, CO lies down on Ni surface. C of CO is situated on a bridge site and O of CO is also situated on a neighboring bridge site. The calculated activation energy is 104 kJ/mol. This value is coincident with reported experimental value. Analysis of the projected density of states for the transition state of CO dissociation reaction has been also carried out. It shows that the configuration of transition state in the suitable reaction pathway has a stronger interaction with Ni surface and is more stabilized in comparison with another reaction pathway.

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Ohashi H, Ciobîcǎ IM, van Santen RA. A DFT study of CO dissociation on Ni (111) surface. 2006. Paper gepresenteerd op 16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals, Dhahran, Saudi-Arabië.