DFT study of H2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach-Reference-Cited by-同舟云学术

DFT study of H2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach

Published:2021 Issue:16 Volume:23 Page:9980-9990
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mounssef Jr. Bassim¹²³⁴⁵^ORCID,de Alcântara Morais Sara Figueirêdo¹²³⁴⁵^ORCID,de Lima Batista Ana Paula¹²³⁴⁵^ORCID,de Lima Lucas Welington¹²³⁴⁵^ORCID,Braga Ataualpa A. C.¹²³⁴⁵^ORCID

Affiliation:

1. GQCA – Grupo de Química Computacional Aplicada

2. Departamento de Química Fundamental

3. Instituto de Química

4. Universidade de São Paulo

5. São Paulo

Abstract

The H₂ adsorption and interactions with a Cu(i)-SSZ-13 zeolite were computationally studied. The zeolite cluster models were built by means of a systematic approach able to capture the complex environment around the Cu sites.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de São Paulo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00422K

Reference67 articles.

1. Al Organization in the SSZ-13 Zeolite. Al Distribution and Extraframework Sites of Divalent Cations