Abstract
Density functional theory (DFT) including the van der Waals (vdW) correction (DFT-D3) calculations were carried out to study adsorption of n-butane on Ni(1 1 1) and two competitive dehydrogenations of n-butane to form 1-butyne and/or 2-butyne. Inclusion of the vdW correction increases the n-butane adsorption by about 0.8 eV and the adsorption specificity, i.e. adsorption configuration and molecular orientation. Furthermore, the DFT predicted the dehydrogenation pathway to 1-butyne is slightly favoured while DFT-D3 predicted that formations of 1-butyne and 2-butyne are equally possible. Therefore, the results show clearly that vdW correction is necessary to predict reaction pathways with weak adsorptions.
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