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Combined Density Functional Theory and Kinetic Monte Carlo Study of Hydrogen Spillover on Fluorine-Decorating Covalent Organic Frameworks
- Source :
- The Journal of Physical Chemistry C. 123:15935-15943
- Publication Year :
- 2019
- Publisher :
- American Chemical Society (ACS), 2019.
-
Abstract
- 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...
- Subjects :
- 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
Subjects
Details
- ISSN :
- 19327455 and 19327447
- Volume :
- 123
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry C
- Accession number :
- edsair.doi...........c57591286c27eaacdd3ee43bf680bef9
- Full Text :
- https://doi.org/10.1021/acs.jpcc.9b02917