分子模拟O_(2)在Ag表面的吸附行为  

Molecular Simulation of Adsorption Behavior of O_(2)on Ag Surfaces

作　　者：游丽玲 刘剑雄[1] 曲雯雯[2] You Liling;Liu Jianxiong;Qu Wenwen(School of Mechanical and Electrical Engineering,Kunming University of Science and Technology;School of Science,Kunming University of Science and Technology)

机构地区：[1]昆明理工大学机电工程学院 [2]昆明理工大学理学院

出　　处：《特种铸造及有色合金》2023年第11期1447-1451,共5页Special Casting & Nonferrous Alloys

摘　　要：空气中的Ag熔化时会溶解大量的O_(2),O_(2)在Ag上的吸附特性对研究其相互作用至关重要。基于分子动力学和蒙特卡洛模拟方法,先根据吸附曲线得到了不同温度、压强下O_(2)在Ag(111)表面上的吸附量,然后建立Ag-O_(2)体系的吸附模型,研究了Ag(111)表面对O_(2)的吸附行为。结果表明,O_(2)会大量吸附在Ag表面,距Ag原子0.325 nm处O_(2)最容易被吸附,但随着温度升高,O_(2)在Ag(111)面上的自由能增加、扩散系数增大且吸附能降低。随着压强增大,O_(2)的吸附量逐渐上升,直至达到饱和吸附。A large amount of O_(2)is dissolved when Ag in air melts,and the adsorption characteristics of O_(2)on Ag are essential to investigate the interaction.Based on molecular dynamics and monte carlo simulation methods,the adsorption amounts of O_(2)on Ag(111)surface under different temperatures and pressure conditions were obtained by isothermal adsorption curves,and the adsorption model of Ag-O_(2)system was established to investigate the adsorption behavior of O_(2)on Ag(111)surface.The results indicate that O_(2)is adsorbed on Ag surface in large quantities,which is most easily adsorbed at a distance of 0.325 nm from the Ag atom.However,with the increase of temperature,the free energy and the diffusion coefficient of O_(2)on Ag(111)surface are increased,and the adsorption energy is decreased.As the pressure rises,the adsorption amount of O_(2)is gradually raised until reaching saturation adsorption.

关 键 词：Ag(111)表面 O_(2) 分子动力学模拟 吸附 

分 类 号：TG146.3[一般工业技术—材料科学与工程] O46[金属学及工艺—金属材料]