Progress In Reaction Kinetics And Mechanism, ( ISI ), Volume (42), No (1), Year (2017-2) , Pages (89-98)

Title : ( The molecular adsorption of carbon monoxide on cobalt surfaces: a DFT study )

Authors: fatemeh borji , Ali Nakhaei Pour , J. Karimi , Mohammad Izadyar , Zahra Keyvanloo , M. Hashemian ,

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The theoretical molecular adsorption energies, vibrational frequencies and total density of states of carbon monoxide (CO) on the (100), (110) and (111) surfaces of the face-centred cubic (FCC) crystalline phase of metallic cobalt were investigated using density functional theory calculations. The on-top adsorption state and three surface coverages were used for comparison of the results. The geometries of cobalt FCC surfaces, as well as those with adsorbed CO molecules and the CO binding energies were calculated with the generalised gradient approximation (GGA-D) using the revised revPBE-D3(BJ) functional. The theoretical results for adsorption energies of carbon monoxide were proportional to the electron density of the cobalt surfaces, according to the following order: FCC (100) > FCC (110) > FCC (111). For CO adsorbed on the surface of cobalt metal the C–O distance increases, producing a weakening of the bond and the calculated stretching frequency decreases when compared with the isolated molecule.

Keywords

, density functional theory calculations, cobalt surface, carbon monoxide adsorption, face-centred cubic surfaces, adsorption
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@article{paperid:1061777,
author = {Borji, Fatemeh and Nakhaei Pour, Ali and J. Karimi and Izadyar, Mohammad and Zahra Keyvanloo and M. Hashemian},
title = {The molecular adsorption of carbon monoxide on cobalt surfaces: a DFT study},
journal = {Progress In Reaction Kinetics And Mechanism},
year = {2017},
volume = {42},
number = {1},
month = {February},
issn = {1468-6783},
pages = {89--98},
numpages = {9},
keywords = {density functional theory calculations; cobalt surface; carbon monoxide adsorption; face-centred cubic surfaces; adsorption energies},
}

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%0 Journal Article
%T The molecular adsorption of carbon monoxide on cobalt surfaces: a DFT study
%A Borji, Fatemeh
%A Nakhaei Pour, Ali
%A J. Karimi
%A Izadyar, Mohammad
%A Zahra Keyvanloo
%A M. Hashemian
%J Progress In Reaction Kinetics And Mechanism
%@ 1468-6783
%D 2017

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