Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: insight from DFT calculations and kinetic simulations.

Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
14 Feb 2020
Historique:
pubmed: 24 1 2020
medline: 24 1 2020
entrez: 24 1 2020
Statut: ppublish

Résumé

The low-temperature oxidation (LTO) mechanisms of the 2-methylfuran (2-MF) biofuel and the corresponding thermodynamic and kinetic properties have been explored by density functional theory (DFT) and composite G4 methodologies as well as kinetic simulations. The O

Identifiants

DOI: 10.1039/c9cp05937g PMID: 31970347
pubmed: 31970347
doi: 10.1039/c9cp05937g
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

3290-3303

Auteurs

Yuanyuan Li (Y)

State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China. zxcao@xmu.edu.cn.

Zexing Cao (Z)

State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China. zxcao@xmu.edu.cn.
ORCID: 0000-0003-0803-7732

Classifications MeSH