空气主要组分在Ag表面的吸附行为研究  

Study on adsorption behavior of the main components of air on Ag surface

作　　者：游丽玲 刘剑雄[1] 郭胜惠 赵国林 孙琬婷 YOU Liling;LIU Jianxiong;GUO Shenghui;ZHAO Guolin;SUN Wanting(School of Mechanical and Electrical Engineering,Kunming University of Science and Technology,Kunming 650500,China;Yunnan Provincial Key Laboratory of Intensification Metallurgy,Kunming University of Science and Technology,Kunming 650500,China)

机构地区：[1]昆明理工大学机电工程学院,昆明650500 [2]昆明理工大学云南省特种冶金重点实验室,昆明650500

出　　处：《贵金属》2023年第2期22-28,共7页Precious Metals

基　　金：国家自然科学基金项目(51664035)。

摘　　要：空气中熔融的Ag能够溶解自身体积的22倍氧气,冷却固化过程中其他气体(N_(2)、CO_(2)等)几乎为零。吸附是气体溶解的第一步,本文基于量子化学和簇模型的方法建立空气主要组分N_(2)、O_(2)、CO_(2)于Ag表面的吸附模型,研究Ag表面对空气主要组分的吸附行为。结果显示,O_(2)在Ag(100)、Ag(110)、Ag(111)上的吸附能都为最大,空气中Ag的周围主要吸附O_(2),且几乎不产生与其他非氧组分的直接接触;Ag表面上N_(2)、O_(2)、CO_(2)的解离都需要一定的热激活条件,O_(2)在Ag表面的解离能垒低于N_(2)和CO_(2),更容易解离成O吸附在表面。因此,Ag对空气中的O_(2)具有选择性吸附的功能。The molten Ag in air is capable of dissolving 22 times its own volume of oxygen,but the amounts of other gases(N_(2),CO_(2) etc.)released from silver during the cooling and curing process are almost zero.Adsorption is known to be the first step of gas dissolution,so the adsorption behavior of N_(2),O_(2) and CO_(2),the main components of air,on the Ag surface was investigated by the method based on quantum chemical theory and clusters model.The results show that the adsorption energy of O_(2) on Ag(100),Ag(110)and Ag(111)is the largest,so the surrounding area of Ag in air is mainly adsorbed with O_(2) and almost no direct contact with other non-oxygen components can be observed.The dissociation of N_(2),O_(2) and CO_(2) on the Ag surface requires certain thermal activation conditions,and the dissociation energy barrier of O_(2) on the Ag surface is lower than that of N_(2) and CO_(2).,As a result,O_(2) is more readily dissociated into O atoms which are adsorbed on the surface.Therefore,Ag can selectively adsorb O_(2) in air.

关 键 词：AG 空气主要组分 簇模型 吸附 解离 

分 类 号：TG146.32[一般工业技术—材料科学与工程]