First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis-Reference-Cited by-同舟云学术

First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis

Published:2023 Issue:27 Volume:14 Page:7447-7464
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Xu Rui¹²^ORCID,Meisner Jan¹²^ORCID,Chang Alexander M.¹²^ORCID,Thompson Keiran C.¹²^ORCID,Martínez Todd J.¹²^ORCID

Affiliation:

1. Department of Chemistry, The PULSE Institute, Stanford University, Stanford, CA 94305, USA

2. SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA

Abstract

The methane pyrolysis reaction network is constructed from first principles in the ab initio nanoreactor, going from reaction discovery through ab initio molecular dynamics to chemical kinetic modeling and comparison to experiments.

Funder

Deutsche Forschungsgemeinschaft

National Science Foundation

Office of Naval Research

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D3SC01202F

Reference152 articles.

1. Exploration of Reaction Pathways and Chemical Transformation Networks

2. Autonomous Discovery in the Chemical Sciences Part I: Progress

3. Autonomous Discovery in the Chemical Sciences Part II: Outlook

4. Computer Generated Pyrolysis Modeling: On-the-Fly Generation of Species, Reactions, and Rates

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