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

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

Research output: Contribution to conferencePaperAcademic

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.

Original languageEnglish
Pages101-110
Number of pages10
Publication statusPublished - 1 Dec 2006
Event16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals - Dhahran, Saudi Arabia
Duration: 5 Nov 20066 Nov 2006

Conference

Conference16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals
CountrySaudi Arabia
CityDhahran
Period5/11/066/11/06

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    Ohashi, H., Ciobîcǎ, I. M., & van Santen, R. A. (2006). A DFT study of CO dissociation on Ni (111) surface. 101-110. Paper presented at 16th Annual Saudi-Japanese Symposium - Catalysts in Petroleum Refining and Petrochemicals, Dhahran, Saudi Arabia.