CAJ | 학술논문

采用密度泛函理论的TPSS泛函，研究在配体聚乙烯吡咯烷酮（poly（N-vinyl-2-pyrrolidone），PRD）保护下O2吸附在Au8团簇上的稳定构型的结构和电子性质。 PRD通过物理吸附作用在Au8团簇上，PRD中的O与Au8形成较弱的Au-O键。相对于Au8团簇，Au8∶PRDn 团簇的活性略有提高并与O2产生共吸附效应。分析表明：在共吸附中，PRD通过Au8将部分电子转移给了O2，进入了O2的LUMO轨道，促进了Au对O2的活化作用，从而提高了Au8的催化活性。
채용밀도범함이론적TPSS범함，연구재배체취을희필각완동（poly（N-vinyl-2-pyrrolidone），PRD）보호하O2흡부재Au8단족상적은정구형적결구화전자성질。 PRD통과물리흡부작용재Au8단족상，PRD중적O여Au8형성교약적Au-O건。상대우Au8단족，Au8∶PRDn 단족적활성략유제고병여O2산생공흡부효응。분석표명：재공흡부중，PRD통과Au8장부분전자전이급료O2，진입료O2적LUMO궤도，촉진료Au대O2적활화작용，종이제고료Au8적최화활성。
The geometrical and electronic structures of low-lying isomers of O2 adsorbed Au8 clusters protected by poly ( N-vinyl-2-pyrrolidone ) ( PRD) were studied by means of density functional theory calculations with TPSS functional.PRD adsorbs onto Au8 clusters via physisorption during which weak Au-O interaction is built.Compared to the bare Au8 cluster, Au8∶PRDn has higher activity towards O2 .A co-adsorption effect was noted for PRD and O2 on Au8/Density of States (DOS) shows electrons transfer from PRD to the LUMO of O2, which promotes the activation of O2.Our calculations reveal that a small amount of charge flows from PRD to Au8 and then to the LUMO of O2, which activates O2 and enhances its catalytic ability.