Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling
Journal article, 2017

The influence of different approximations on adsorbate entropies is investigated for density functional theory based mean-field kinetic modeling. Using CO oxidation over Pt(111) as a prototypical reaction, we compare four approximations: the harmonic approximation, the hindered translator, the free translator, and complete potential energy sampling (CPES). The CPES method results in particularly good agreement with previously measured experimental data. Given its general applicability and moderate computational cost, the CPES method stands out as a preferable option to describe adsorbate entropies.

microkinetic modeling

Entropy

density functional theory

complete potential energy sampling

Author

Mikkel Jørgensen

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Physics, Chemical Physics

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 121 13 7199-7207

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Subject Categories

Physical Chemistry

Atom and Molecular Physics and Optics

Other Physics Topics

Condensed Matter Physics

DOI

10.1021/acs.jpcc.6b11487

More information

Created

10/7/2017