C7N6 monolayer as high capacity and reversible hydrogen storage media: A DFT study
Autor: | Qingxiao Zhou, Song Hu, Yongliang Yong, Ruilin Gao, Yanmin Kuang, Zijia Zhao |
---|---|
Rok vydání: | 2021 |
Předmět: |
Materials science
Renewable Energy Sustainability and the Environment Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Hydrogen storage Fuel Technology Adsorption Chemical engineering Desorption Hydrogen fuel Monolayer Molecule Dehydrogenation Density functional theory 0210 nano-technology |
Zdroj: | International Journal of Hydrogen Energy. 46:21994-22003 |
ISSN: | 0360-3199 |
Popis: | Searching advanced materials with high capacity and efficient reversibility for hydrogen storage is a key issue for the development of hydrogen energy. In this work, we studied systematically the hydrogen storage properties of the pure C7N6 monolayer using density functional theory methods. Our results demonstrate that H2 molecules are spontaneously adsorbed on the C7N6 monolayer with the average adsorption energy in the range of 0.187–0.202 eV. The interactions between H2 molecules and C7N6 monolayer are of electrostatic nature. The gravimetric and volumetric hydrogen storage capacities of the C7N6 monolayer are found to be 11.1 wt% and 169 g/L, respectively. High hardness and low electrophilicity provides the stabilities of H2–C7N6 systems. The hydrogenation/dehydrogenation (desorption) temperature is predicted to be 239 K. The desorption temperatures and desorption capacity of H2 under practical conditions further reveal that the C7N6 monolayer could operate as reversible hydrogen storage media. Our results thus indicate that the C7N6 monolayer is a promising material with efficient, reversible, and high capacity for H2 storage under realistic conditions. |
Databáze: | OpenAIRE |
Externí odkaz: |