Combined Density Functional Theory and Kinetic Monte Carlo Study of Hydrogen Spillover on Fluorine-Decorating Covalent Organic Frameworks
| Autor: | Xiao-Dong Li, Jing-Hua Guo, Shu-Juan Li, Haiying Liu, Gang Chen |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Hydrogen storage General Energy chemistry Covalent bond Chemical physics Fluorine Density functional theory Kinetic Monte Carlo Physical and Theoretical Chemistry Hydrogen spillover 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 123:15935-15943 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.9b02917 |
| Popis: | How to reduce the H migration barrier in hydrogen spillover is one of the crucial points for hydrogen storage. In this study, we use COF-8 as a representative to study the effect of F decoration fo... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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