五边形石墨烯氧气吸附与解离特性研究  

Investigation of O_(2) adsorption and dissociation properties on pentagonal graphene

作　　者：吴旌贺 丁雅妮 郭梦雨 陈卫光 史金磊 WU Jing-He;DING Ya-Ni;GUO MENG-Yu;CHEN Wei-Guang;SHI Jin-Lei(School of Innovation and Entrepreneurship,Henan Finance University,Zhengzhou 450046,China;Zhengzhou Key Laboratory of Low Dimensional Micro-nano Materials,College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)

机构地区：[1]河南财政金融学院创新创业学院,郑州450046 [2]郑州师范学院物理与电子工程学院郑州市低维纳米材料重点实验室,郑州450044

出　　处：《原子与分子物理学报》2025年第4期40-44,共5页Journal of Atomic and Molecular Physics

基　　金：国家级大学生创新训练计划项目(202312949001);河南省博士后科研项目(HN2022140);国家自然科学基金青年科学基金(12204431);河南省教育厅高等学校重点科研项目(24B140012)。

摘　　要：基于密度泛函理论的第一性原理计算方法,研究了O_(2)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O_(2),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O_(2)分解需要克服约0.82 eV势垒.然而,O_(2)分解后的PG衬底结构却能使后续吸附的O_(2)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O_(2)更容易被过渡金属原子吸附与激发,从而避免了PG被氧化.Based on first-principles calculations using density functional theory,the adsorption and dissociation kinetics of O_(2) on pentagon graphene(PG)were investigated.The results show that PG cannot effectively activate O_(2),which requires overcoming a barrier of about 0.54 eV to form a stable oxygen adsorption structure,and the dissociation of adsorbed O_(2) needs to overcome a barrier of about 0.82 eV.However,the substrate after the dissociation of the oxygen molecule can effectively activate O_(2) molecules,allowing subsequent adsorbed O_(2) 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 O_(2) to be adsorbed and activated on transition metal atoms,thereby preventing the oxidation of PG.

关 键 词：五边形石墨烯 O_(2)吸附与解离 第一性原理计算 

分 类 号：O469[理学—凝聚态物理]