【摘要】 本文应用EHMO法计算了氧原子、氧分子和若干代表Ag（111）表面上不同位置的银原子簇间的位能曲线或位能面。结果表明:在150～250℃间,Ag（111）表面化学吸附氧时,最可能的吸附位置是叠位,被吸附物的价态为O^-。这种单原子氧是氧分子在叠位发生解离吸附所形成。在Ag（111）表面上,不形成双原子氧吸附,它可能只发生在单个Ag原子（或某些高度分散的载体银或特殊的晶体银,其特性类似单个Ag原子）上,被吸附时的价态为O₂^-。更多还原

【Abstract】 The potential curves and potential surfaces between the oxygen atom or oxygen molecule and several silver clusters representing different sites on Ag(111) surface have been calculated by EHMO method. The conclusion is: When the Ag (111) surface chemisorbs oxygen in the range of 150 to 250C, the most probably adsorbed site on this surface is the eclipsed site, the valence state of the adsorbed species is O-.Such a monoatomic oxygen is formed when the dissociative adsorption of the oxygen molecule at the eclipsed site takes place. The adsorption of diatomic oxygen cannot take place on Ag(111) surface, it probably takes place only on single Ag atom (or some other highly dispersed silver on carrier or special silver whose character is similar to that of the single Ag atom), the valence state of the adsorbed species is O2-.更多还原