DFT Study of Formaldehyde and Methanol Synthesis from CO and H2 on Ni(111)

We present a density-functional-theory study of formaldehyde and methanol synthesis from CO and H2 on a Ni catalyst. We investigate the intermediate products of the reaction and calculate the reaction enthalpy and energy barrier for each elementary reaction, taking into account several different ads...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2004-09, Vol.108 (38), p.14535-14540
Main Authors: Remediakis, Ioannis N, Abild-Pedersen, Frank, Nørskov, Jens K
Format: Article
Language:English
Online Access:Get full text
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Summary:We present a density-functional-theory study of formaldehyde and methanol synthesis from CO and H2 on a Ni catalyst. We investigate the intermediate products of the reaction and calculate the reaction enthalpy and energy barrier for each elementary reaction, taking into account several different adsorption geometries and the presence of isomers of the intermediate products. Hydrogenation of CO is favored over desorption or dissociation of CO on flat Ni(111), to form the formyl radical (HCO) or its isomer, COH. Subsequent hydrogenation leads to formaldehyde (CH2O), methoxy (CH3O), and, finally, methanol (CH3OH). The overall reaction barrier for formaldehyde and methanol formation is 2.0 eV.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp0493374