Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory

Journal of Chemical Physics

Volumn 144, Issue 16, 2016, Pages

  Kolsbjerg, Esben L ^a   Groves, Michael N ^a   Hammer, Bjørk ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; DIFFUSION; DIFFUSION BARRIERS; PLATINUM; POTENTIAL ENERGY; PYRIDINE; VAN DER WAALS FORCES;

ADSORPTION POTENTIAL; AROMATIC RINGS; DIFFUSION PATHS; DIFFUSION PATHWAYS; ENERGY LANDSCAPE; PYRIDINE ADSORPTION; REACTION ENTHALPIES; ZERO-POINT ENERGIES;

DENSITY FUNCTIONAL THEORY;

EID: 84966417213     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4947225     Document Type: Article

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49. See supplementary material at http://dx.doi.org/10.1063/1.4947225 E-JCPSA6-144-054616 for a convergence test with respect to the number of layers, all calculated configurations and adsorption energies with the PBE/optB88-vdW functionals, all the tested surface structures for coverage dependency of the adsorption energy, as well as a video of the preferred diffusion pathway.