Trimethyloxonium ion – a zeolite confined mobile and efficient methyl carrier at low temperatures: a DFT study coupled with microkinetic analysis-Reference-Cited by-同舟云学术

Trimethyloxonium ion – a zeolite confined mobile and efficient methyl carrier at low temperatures: a DFT study coupled with microkinetic analysis

Published:2022 Issue:10 Volume:12 Page:3328-3342
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Ma Hong¹²,Liao Jian³,Wei Zhihong¹⁴^ORCID,Tian Xinxin¹⁴^ORCID,Li Junfen¹,Chen Yan-Yan¹,Wang Sen¹^ORCID,Wang Hao¹²,Dong Mei¹^ORCID,Qin Zhangfeng¹^ORCID,Wang Jianguo¹^ORCID,Fan Weibin¹^ORCID

Affiliation:

1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China

2. Engineering Research Center of Ministry of Education for Fine Chemicals, Shanxi University, Taiyuan 030006, China

3. School of Computer & Information Technology, Shanxi University, Taiyuan 030006, China

4. Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China

Abstract

The reaction network of ethene methylation over H-ZSM-5, including methanol dehydration, ethene methylation, and C3H7+ conversion, is investigated by employing a multiscale approach combining DFT calculations and microkinetic modeling.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

Natural Science Foundation of Shanxi Province

CAS-SAFEA International Partnership Program for Creative Research Teams

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CY/D2CY00207H

Reference98 articles.