Investigation of Ni-catalyzed hydropyrolysis of hemicellulose <i>via</i> ReaxFF-MD simulation
The hydropyrolysis mechanism with and without Ni catalysts of xylan was investigated via molecular dynamics simulations based on the ReaxFF force field.
Authors
- Xiangkun Zhang (ORCID: https://orcid.org/0000-0002-5953-9487)
- Muye Feng (ORCID: https://orcid.org/0000-0003-4050-8901)
- Kaige Wang (ORCID: https://orcid.org/0000-0001-7352-5017)
- Linjia Yin (ORCID: https://orcid.org/0000-0002-4077-0240)
- Hong Xian
Institutions
- Nanjing Tech University (CN)
- State Key Laboratory of Clean Energy Utilization
- Zhejiang University (CN)
Publication Details
- Journal
- Reaction Chemistry & Engineering
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d4re00615a
- Primary Topic
- Thermochemical Biomass Conversion Processes
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- National Key Research and Development Program of China
- Fundamental Research Funds for the Central Universities