Work

Improved Theoretical Description of the H2 Chemisorption Dynamics on the W(100) Surface

Year: 2024

Type: article

Abstract: The dynamics of H 2 chemisorption on W(100) is investigated by means of molecular dynamics simulations performed on a new potential energy surface (PES) that includes nonlocal van der Waals interactions. The PES is based on density functional theory (DFT) calculations using the vdW-DF2 functional. The dissociative sticking curve is found to be in very good agreement with experiment for collision energies higher than 150 meV. At lower energies, discrepancies still exist and molecular dynamic trapping plays a significant role as suggested by experiments, but quantitative agreement still requires further investigation. The dynamics is analyzed in the light of previous results based on the PW91 functional.

Source: The Journal of Physical Chemistry C

DOI: 10.1021/acs.jpcc.4c04679

Authors: L. T. Viaud, C. Ibarguen Becerra, C. Crespos, L. Bonnet, P. Larregaray

Institutions: Centre National de la Recherche Scientifique, Institut des Sciences Moléculaires, Institut Polytechnique de Bordeaux

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4403138749

FWCI: 0.479

Cites: 82

Cited by: 3

Related to: 10