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
Henrik Grönbeck
Kompetenscentrum katalys
Chalmers, Fysik, Kemisk fysik
Journal of Physical Chemistry C
1932-7447 (ISSN) 1932-7455 (eISSN)
Vol. 121 13 7199-7207Styrkeområden
Nanovetenskap och nanoteknik
Ämneskategorier
Fysikalisk kemi
Atom- och molekylfysik och optik
Annan fysik
Den kondenserade materiens fysik
DOI
10.1021/acs.jpcc.6b11487