The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction-Reference-Cited by-同舟云学术

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

Published:2019 Issue:16 Volume:21 Page:8434-8444
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mendes Paulo C. D.¹²³⁴^ORCID,Costa-Amaral Rafael¹²³⁴^ORCID,Gomes Janaina F.⁵⁶³⁴,Da Silva Juarez L. F.¹²³⁴^ORCID

Affiliation:

1. São Carlos Institute of Chemistry

2. University of São Paulo

3. São Carlos

4. Brazil

5. Chemical Engineering Department

6. Federal University of São Carlos

Abstract

Alcohol reactivity is strongly affected by the OH groups. Here, we report the effect of the number and positions of OH groups on the adsorption of C₃ molecules on close-packed transition metal surfaces through an ab initio method.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Agência Nacional do Petróleo, Gás Natural e Biocombustíveis

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

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/2019/CP/C9CP00752K

Reference85 articles.