Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling
Artikel i vetenskaplig tidskrift, 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

Författare

Mikkel Jørgensen

Chalmers, Fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Journal of Physical Chemistry C

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

Vol. 121 13 7199-7207

Styrkeområden

Nanovetenskap och nanoteknik

Ämneskategorier

Fysikalisk kemi

Atom- och molekylfysik och optik

Annan fysik

Den kondenserade materiens fysik

DOI

10.1021/acs.jpcc.6b11487

Mer information

Skapat

2017-10-07