Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO2OH and CrOOH: a DFT study-Reference-Cited by-同舟云学术

Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO2OH and CrOOH: a DFT study

Published:2021 Issue:19 Volume:11 Page:11295-11303
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Zhao Shidong¹²³⁴⁵,Ma Lishuang¹²³⁴⁵,Xi Yanyan⁶³⁴⁵⁷,Shang Hongyan¹²³⁴⁵,Lin Xufeng¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. College of Science

3. China University of Petroleum (East China)

4. Qingdao

5. P. R. China

6. College of Chemical Engineering

7. State Key Laboratory of Heavy Oil Processing

Abstract

The support effect of silica was studied with DFT for the C–H bond activation of methane on a V(v) or a Cr(iii) site. Both of the PCET and HAT mechanisms were computationally characterized.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D0RA10785A

Reference55 articles.

1. Methane activation: the past and future

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