【摘要】 基于密度泛函理论的第一性原理计算，系统研究了类石墨烯氮化镓（g-Ga N）和掺杂过渡金属原子（TM）的g-Ga N对Cl₂和CO气体分子的吸附行为。结果表明，Cl₂和CO在本征g-Ga N上的吸附均为物理吸附，2个体系的吸附能均为正值，表明体系不稳定。相反，Cl₂和CO在Fe和Co掺杂的g-Ga N上吸附时的吸附能为负值，且吸附能较小，表明吸附体系稳定。通过分析态密度、电荷密度差和能带结构等性质，可以得出结论：过渡金属原子的引入能有效增强气体分子与g-Ga N之间的相互作用。更多还原

【Abstract】 The adsorption behaviors of intrinsic graphene-like GaN（g-GaN） and transition metal（TM） atom-doped g-GaN on Cl₂ and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory.The results show that the adsorption of both Cl₂ and CO on the intrinsic g-GaN was physisorbed,and since the adsorption energies of both systems were positive,it indicates that the systems are unstable.On the contrary,the adsorption energies of Cl₂ and CO upon adsorption on Fe-and Co-doped g-GaN were negative and small,and the adsorption system is stable.By analyzing the properties of the density of states,charge density difference,and energy band structure,it can be concluded that the introduction of transition metal atoms can effectively enhance the interaction between gas molecules and g-GaN.更多还原