CO Oxidation Promoted by Gold Atoms Supported on Titanium Oxide Cluster Anions

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:wnn379
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Oxides supported gold has been shown to exhibit exceptional catalytic activity for CO oxidation at low temperatures,which has stimulated extensive experimental and theoretical studies.However,the high activity of supported gold is still under debate.In this paper,we perform the reaction of CO with closed-shell gold-titanium heteronuclear oxide cluster anions in an effort to understand CO oxidation on Au/TiO2,which is a typical type of catalysts for efficient CO oxidation at low temperatures.The reactions are characterized by time-of-flight mass spectrometry and density functional theory calculations.Au(TiO2)yOz-clusters can efficiently oxidize CO into CO2.The computational studies identify the dual roles that gold atom plays in CO oxidation: functioning as CO trapper and electron acceptor.Both factors are important for the high reactivity of Au(TiO2)yOz-clusters.To the best of our knowledge,this is the first example of CO oxidation by gold-containing heteronuclear oxide clusters,which provides molecular-level insights into the roles of gold in CO oxidation over oxide supports.
其他文献
  The general time-dependent expressions including the mode-mixing and vibronic coupling effects are formulated to calculate one/two-photon absorption,emissio
会议
哺乳动物的精卵融合过程是个复杂而精巧的事件,需要一些特异性蛋白相互作用来介导。其中精子上的PDIA3(ERp57)是蛋白二硫键异构酶(protein disulfide isomerase, PDI)家族的
系统性红斑狼疮(systemic lupus erythematosus,SLE)在亚洲人群的发病率及严重程度高于其他人群,被认为是亚洲疾病(Asia disease),其中狼疮性肾炎(lupus nephritis,LN)为SLE
  以羟丙酸为例,我们开发了一套基于量子力学计算和热力学实验数据的全原子力场开发方法,此方法可以很好的再现分子的动力学和热力学性质,且其参数本身可以实现良好的自洽。众
会议
第三十八章  【原文】  上德不德,是以有德;下德不失德,是以无德。上德无为,而无以为;下德为之,而有以为。上仁为之,而无以为;上义为之,而有以为。上礼为之,而莫之应,则攘臂而扔之。故失道而后德,失德而后仁,失仁而后义,失义而后礼。夫礼者,忠信之薄,而乱之首。前识者,道之华,而愚之始。是以大丈夫处其厚,不居其薄;处其实,不居其华。故去彼取此。  【臆解】  德行高的人,内心深处完全没有德的概念,总
期刊
  咔唑类衍生物由于其独特的光电性质,近年来广泛应用于有机电子器件中。以双吲哚咔唑为核心的衍生物不仅具有卓越的稳定性,而且可以以此合成性能优良的蓝光发光材料以及传
会议
智能驱动器因其可在环境刺激(光、热、磁、pH等)下进行可控且可逆的形状变化,具有非常大的发展潜力。石墨烯及其衍生物由于具有单原子层厚度的二维结构,以及轻质,高比表面积,高机械强度等特点,被认为是可以制备高性能驱动器的新型材料。氧化石墨烯(GO)是石墨烯最重要的一种衍生物,表面含有的丰富含氧官能团,且拥有良好的成膜性,可以通过吸水/失水改变GO薄膜层间距,从而制备成湿度响应器。同时,石墨烯与GO均具
  theoretically.The structures of the reactant clusters with and without ammonia and subsequent hydrolysis pathways were determined at the CCSD(T)/aug-cc-pVDZ
会议
  Shannon entropy and Fisher information are key quantities in information theory.These quantities involve only the electron density and its gradient,so,accor
会议
  The intramolecular radical anion cycloadditions of a series of bis(enones)have been explored by DFT(U)B3LYP computational method in conjunction with the 6-3
会议