Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations-Reference-Cited by-同舟云学术

Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations

Published:2021 Issue:11 Volume:11 Page:3826-3833
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Fečík Michal¹²³⁴^ORCID,Plessow Philipp N.¹²³⁴^ORCID,Studt Felix¹²³⁴⁵^ORCID

Affiliation:

1. Institute of Catalysis Research and Technology

2. Karlsruhe Institute of Technology

3. 76344 Eggenstein-Leopoldshafen

4. Germany

5. Institute for Chemical Technology and Polymer Chemistry

Abstract

The side-chain mechanism of the methanol-to-olefins process over the H-SSZ-13 acidic zeolite was investigated using periodic density functional theory with corrections from highly accurate ab intio calculations on large cluster models.

Funder

Helmholtz Association

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CY/D1CY00433F

Reference113 articles.

1. Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity

2. Beyond Oil and Gas: The Methanol Economy

3. Methanol-to-hydrocarbons: process technology

4. Recent advancements in ethylene and propylene production using the UOP/Hydro MTO process

5. REVIEW: DEHYDRATION CATALYSTS FOR THE METHANOL/DIMETHYL ETHER REACTION

Cited by 12 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Dual-cycle-based lumped kinetic model for methanol-to-aromatics (MTA) reaction over H-ZSM-5 zeolites of different Si/Al ratio;Fuel;2024-04

2. Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to recommendations;ChemistryOpen;2024-02-22

3. Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites;Chemical Reviews;2023-03-30

4. A computational investigation of the decomposition of acetic acid in H-SSZ-13 and its role in the initiation of the MTO process;Catalysis Science & Technology;2023

5. Cooperative Effects of Active Sites in the MTO Process: A Computational Study of the Aromatic Cycle in H-SSZ-13;ACS Catalysis;2022-12-22