Quantum chemical calculation of reactions Involving C20, C60, graphene and H2O
| Autor: | Sergey A. Vyrko, Nikolai A. Poklonski, Nguyen N. Hieu, A. T. Vlassov, S. V. Ratkevich |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Fullerene Hydrogen water chemistry.chemical_element DFT calculation Bioengineering 02 engineering and technology 7. Clean energy 01 natural sciences Chemical reaction hydroxyl group law.invention law 0103 physical sciences ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика [ЭБ БГУ] Physics::Atomic and Molecular Clusters Molecule General Materials Science PM3 method Electrical and Electronic Engineering Physics::Chemical Physics 010306 general physics Quantum chemical Graphene fullerene graphene 021001 nanoscience & nanotechnology Condensed Matter Physics Computer Science Applications chemistry Chemical physics hydrogen 0210 nano-technology Biotechnology |
| Zdroj: | International Journal of Nanoscience |
| Popis: | Calculations of chemical reactions between C_20, C_60, hydrogen and water molecules are carried out using the PM3 method. Reactions with a hydrogen release at room temperature and atmospheric pressure are identified by the Gibbs energy change. The hydrogen release can be raised by increasing the number of water molecules in chlorine-assisted decomposition of fullerenes. Calculations of the Gibbs energy of chemical reactions involving water molecules between two parallel curved graphene sheets are carried out using DFT with the functional UB3LYP. During pumping between plates of an electric capacitor designed from curved graphene sheets, the water vapor with the assistance of external illumination is enriched by electrically neutral hydroxyl groups (OH)^0. This work was supported by the Belarusian National Research Program "Convergence-2020", Belarusian Republican Foundation for Fundamental Research (Grant No. F18R-253), EU Framework Programme for Research and Innovation Horizon 2020 (Grant No. H2020-MSCA-RISE-2015-690968 NANOGUARD2AR) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under the Grant No. 103.01-2017.309. |
| Databáze: | OpenAIRE |
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