Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface-Reference-Cited by-同舟云学术

Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface

Published:2022 Issue:34 Volume:24 Page:20294-20302
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bartaquim Eduardo O.¹^ORCID,Bezerra Raquel C.²^ORCID,Bittencourt Albert F. B.³^ORCID,Da Silva Juarez L. F.¹^ORCID

Affiliation:

1. São Carlos Institute of Chemistry, University of São Paulo, P.O. Box 780, 13560-970, São Carlos, SP, Brazil

2. Secretaria de Estado de Educação e Qualidade do Ensino (SEDUC) do Estado do Amazonas, Escola Áurea Pinheiro Braga Av. Perimentral, s/n, Lot. Cidade do Leste, Gilberto Mestrinho, 69089-340, Manaus, AM, Brazil

3. School of Chemical Engineering, University of Campinas, 13083-970, Campinas, SP, Brazil

Abstract

Computational investigation on the role of common van der Waals corrections (D2, D3, D3(BJ), TS, TS+SCS, TS+HI, and dDsC) in DFT calculations using PBE functional to improve the description of the interaction between molecules and solid surfaces.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02663E

Reference57 articles.

1. Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections

2. Atomic and Molecular Adsorption on Cu(111)