Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling
Journal article, 2017
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 7199-7207Areas of Advance
Nanoscience and Nanotechnology
Subject Categories
Physical Chemistry
Atom and Molecular Physics and Optics
Other Physics Topics
Condensed Matter Physics
DOI
10.1021/acs.jpcc.6b11487