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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O_2~-。
In this paper, the EHMO method has been used to calculate the energy-potential curves or potential energy surfaces between oxygen atoms, oxygen molecules and silver clusters on different Ag (111) surfaces. The results show that when the surface of Ag (111) is chemically adsorbed on oxygen, the most likely adsorption sites are lapped at 150-250 ℃, and the valence state of the adsorbate is O ~ -. This monatomic oxygen is formed by the dissociative adsorption of oxygen on the lamella. On the Ag (111) surface, no diatomic oxygen adsorption is formed, which may occur only on a single Ag atom (or some highly dispersed supportive silver or special crystalline silver, which behaves like a single Ag atom) and is adsorbed The valence is O_2 ~ -.