First-principles theoretical study on dry reforming of methane over perfect and boron-vacancy-containing h-BN sheet-supported Ni catalysts-Reference-Cited by-同舟云学术

First-principles theoretical study on dry reforming of methane over perfect and boron-vacancy-containing h-BN sheet-supported Ni catalysts

Published:2021 Issue:1 Volume:23 Page:617-627
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Yan¹²³⁴⁵,Yao Yi-Fan¹²³⁴⁵,Qiao Yuan-Yuan¹²³⁴⁵,Wang Gui-Chang¹²³⁴⁵^ORCID

Affiliation:

1. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) and the Tianjin Key Lab and Molecule-based Material Chemistry

2. College of Chemistry

3. Nankai University

4. Tianjin 300071

5. China

Abstract

The entire reaction mechanism of the dry reforming of methane (DRM) as well as the competition processes over perfect and boron-vacancy-containing h-BN sheet-supported Ni-catalysts (labeled Ni₂/h-BN and Ni₂/h-BN-B–D) was studied by density functional theory calculations in the present work.

Funder

National Natural Science Foundation of China

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/D0CP04732E

Reference62 articles.

1. Synthesis gas production from dry reforming of methane over Ce0.75Zr0.25O2-supported Ru catalysts

2. Carbon dioxide reforming of methane over a metal modified Ni-Al2O3 catalyst

3. Decomposition of methane in the presence of carbon dioxide over Ni catalysts