摘要
通过脉冲还原技术和量子化学ＤＶ－Ｘα方法研究了ＭｏＯ３和α－Ｓｂ２Ｏ４相间氧溢流行为，揭示了有关氧溢流的动力、溢流氧的本质及可能的溢流途径的信息、结果表明，氧溢流是ａ－Ｓｂ２Ｏ４自发氧化ＭｏＯ３的结果，不依赖于气相氧的存在；溢流氧是亲核性的，但依赖于亲电性晶格氧的存在；溢流氧主要被ＭｏＯ３的（０１０）面所接收．对用ＤＶ－Ｘα法进行固体氧化物电子性质研究的可行性也进行了探讨．
he spillover behavior of oxygen from a-Sb2O4 toMoO3 was investigatedby means of both pulse reduction of the oxides and their mixtures with probereductants such as allyl bromide, allyl alcohol and isopropanol, and by thequantum chemical calculations utilizing DV-Xα method. The results showedthat the oxygen spillover was an 'intrinsic' process in accompany with thespontaneous oxidation of MoO3 byα-Sb2O4 in the absence of oxygen, andthat the spillover oxygen was in nature nucleophilic but closely related withthe electrophilic oxygen inα-Sb2O4. The calculations also revealed that the(010) plane of MoO3 was the primary place for the immigrating oxygen to reside at ,and the (100) plane might act as a platform to send electrons toα-Sb2O4. The feasibility of quantum chemical approaches to the electronicproperties of solid oxides by DV-Xα method wad discussed.
出处
《催化学报》
SCIE
EI
CAS
CSCD
北大核心
1996年第2期133-138,共6页
基金
国家自然科学基金
关键词
氧溢流
三氧化钼
四氧化二锑
催化剂
oxygen spillover, molybdenum trioxide, α-antimony tetroxide,DV-Xαmethod
