First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2023
- Source ID
- 10.1039/d3sc01202f
Entities
People
- Alexander M Chang
- Jan Meisner
- Keiran C Thompson
- Rui Xu
- Todd Martinez
Organizations
- German Research Foundation
- National Science Foundation
- Office of Naval Research
- SLAC National Accelerator Laboratory
- Stanford University