应用UBI-QEP能学方法,研究了氧化钴表面上的催化还原脱硫反应.发现在CO还原SO2的过程中,低温条件下,反应遵循氧化还原(Redox)机理,即CO先与晶格氧反应在表面产生氧缺位,然后SO2在氧阴离子空穴上被还原;在高温条件下,COS中间态确实存在,反应为Redox机理和COS中间态机理共同作用.中间产物SO是极不稳定的,即能很快被CO继续还原,又可以为表面氧物种所氧化.COS可抑制表面氧物种,因此能起到间接控制该反应的作用. The UBI-QEP method was used to study the catalytic reduction desulfurization reaction on the surface of cobalt oxide. It was found that the reaction follows the redox mechanism at low temperature during CO reduction of SO 2, Oxygen vacancy is generated on the surface and SO2 is reduced on the anion of oxygen anion. Under the condition of high temperature, the COS intermediate state does exist, and the reaction is caused by the action of Redox mechanism and COS intermediate state mechanism. The intermediate SO is extremely unstable, That is, can be rapidly reduced by CO and oxidized by surface oxygen species, which can inhibit the surface oxygen species and thus play an indirect role in controlling the reaction.