| 引用本文格式: 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., 2025, 42: 041007 (in Chinese) [吴旌贺,丁雅妮,郭梦雨,陈卫光,史金磊. 五边形石墨烯氧气吸附与解离特性研究 [J]. 原子与分子物理学报, 2025, 42(4): 041007] |
| |
| 五边形石墨烯氧气吸附与解离特性研究 |
| Investigation of O2 adsorption and dissociation properties on Pentagonal graphene |
| 摘要点击 224 全文点击 254 投稿时间：2023-11-28 修订日期：2023-12-06 |
| 查看全文 查看/发表评论 |
| DOI编号
10.19855/j.1000-0364.2025.041007 |
| 中文关键词
五边形石墨烯 O2吸附与解离 第一性原理计算 |
| 英文关键词
Penta-graphene O2 adsorption and dissociation First-principles calculations |
| 基金项目
国家级大学生创新训练计划项目(202312949001);河南省博士后科研资助项目(HN2022140)；国家自然科学基金青年科学(12204431)；河南省教育厅高等学校重点科研项目(24B140012) |
|
|
| 中文摘要
|
| 基于密度泛函理论的第一性原理计算方法,研究了O2在五边形石墨烯(PG)上的吸附与解离动力学行为. 研究结果表明,PG并不能有效地激发O2,形成稳定的氧吸附结构需要克服约0.54 eV势垒,并且吸附的O2分解需要克服约0.82 eV势垒. 然而,O2分解后的PG衬底结构却能使后续吸附的O2分子自动分解,破坏C-C键,以致PG在空气中难以稳定存在. 基于此,为了避免PG结构在空气中被氧化,我们进一步提出将过渡金属原子吸附PG,使得O2更容易被过渡金属原子吸附与激发,从而避免了PG被氧化. |
| 英文摘要
|
| 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. |
|
|
|
|
|
