| Cite this article as: Wu Jing-He,Ding Ya-Ni,Guo Meng-Yu,Chen Wei-Guang,Shi Jin-Lei. Investigation of O2 adsorption and dissociation properties on Pentagonal graphene [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 041007 (in Chinese) |
| Investigation of O2 adsorption and dissociation properties on Pentagonal graphene |
| Hits 280 Download times 398 Received:November 28, 2023 Revised:December 06, 2023 |
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| DOI
10.19855/j.1000-0364.2025.041007 |
| Key Words
Penta-graphene O2 adsorption and dissociation First-principles calculations |
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| Abstract
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| Based on first-principles calculations using density functional theory, the adsorption and dissociation kinetics of O2 on pentagon graphene (PG) were investigated. The results show that PG cannot effectively activate O2, which requires overcoming a barrier of about 0.54 eV to form a stable oxygen adsorption structure, and the dissociation of adsorbed O2 needs to overcome a barrier of about 0.82 eV. However, the substrate after the dissociation of the oxygen molecule can effectively activate O2 molecules, allowing subsequent adsorbed O2 to self-decompose on the substrate, and thus leading to the instability of PG in the air. Based on this, in order to avoid the oxidation of the PG structure in the air, we further propose to adsorb transition metal atoms onto PG, making it easier for O2 to be adsorbed and activated on transition metal atoms, thereby preventing the oxidation of PG. |
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