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Dr. Ashriti Govender , Dr. Daniel Curulla Ferré and Prof. Dr. J. W. (Hans) Niemantsverdriet A Density Functional Theory Study on the Effect of Zero-Point Energy Corrections on the Methanation Profile on Fe(100) ChemPhysChem 13

Article first published online: 14 MAR 2012 | DOI: 10.1002/cphc.201100733

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Hydrogenation of atomic carbon to methane on the Fe(100) surface is studied by density functional calculations, and the effect of including zero-point energy (ZPE) corrections on the adsorption energies and overall energy profile is assessed. The picture shows the potential-energy surface for methanation on Fe(100) without (blue) and with (red) ZPE corrections.

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