A DFT study on the hydrogen storage performance of MoS2 monolayers doped with group 8B transition metals
| Autor: | Zhao Wang, Liping Peng, Yulin Xie, Haoshuang Gu, Gui Lei, Shulin Yang, Yanan Liu, Huoxi Xu |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Hydrogen Renewable Energy Sustainability and the Environment Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Molecular dynamics Hydrogen storage Fuel Technology Adsorption Transition metal chemistry Monolayer Molecule Physical chemistry Density functional theory 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 46:24233-24246 |
| ISSN: | 0360-3199 |
| Popis: | The adsorption of hydrogen (H2) molecules on MoS2 monolayers doped with Fe, Co, Ni, Ru, Rh, Pd, Os, Ir or Pt was calculated via first-principle density functional theory (DFT). The H2 was found to interact most strongly with the MoS2 doped with Os with a higher adsorption energy of −1.103 eV. Investigations of the adsorptions of two to five H2 molecules on Os-doped MoS2 monolayers indicate that there are at most four H2 interacting stably with the substrate with a promising average adsorption energy of −0.792 eV. Molecular dynamics simulations also confirmed that the four H2 molecules can still be reasonably adsorbed and stored on the Os-doped MoS2 monolayer with a comparable average adsorption energy of −0.713 eV at 300 K. This study indicates that MoS2 monolayer doped with Os is a promising substrate to interact strongly with H2 and can be applied to effectively store H2 at room temperature. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect