Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory

Pekoz, Rengin and Johnston, Karen and Donadio, Davide (2012) Adsorption of dichlorobenzene on Au and Pt stepped surfaces using van der Waals density functional theory. Journal of Physical Chemistry C, 116 (38). pp. 20409-20416. ISSN 1932-7447

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Abstract

The adsorption of dichlorobenzene on flat (111) and stepped (332) Au and Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) and a fully nonlocal van der Waals density functional (vdW-DF). The equilibrium geometries and adsorption energies were computed for several different adsorption configurations. The two functionals yielded qualitatively different results, with the GGA functional predicting only weak binding compared to vdW-DF, demonstrating the importance of including nonlocal dispersion. By analyzing the electronic density and projected density of states, it was found that the interaction of dichlorobenzene with the two surfaces caused a charge redistribution, especially for the stepped surfaces. Moreover, adsorption on the step edge on Au(332) was dominated by nonlocal dispersion, whereas adsorption on the Pt(332) step was dominated by chemical bonding.