Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen
Shen XM(沈小美); Shen; XM; Liu; WQ; Gao; XJ; Lu; ZH; Wu; XC; Gao; XF; Gao XJ(高雪皎); Gao XF(高兴发)
刊名JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2015
卷号137期号:50页码:15882-15891
学科分类Chemistry
DOI10.1021/jacs.5b10346
通讯作者高兴发
文章类型Article
英文摘要Metal and alloy nahomaterials have intriguing oxidase- and superoxide dismutation-like (SOD-like) activities. However, origins of these activities remain to be studied. Using density functional theory (DFT) calculations, we investigate mechanisms of oxidase- and SOD-like properties for metals Au, Ag, Pd and Pt and alloys Au4-xMx (x = 1, 2, 3; M = Ag, Pd, Pt). We find that the simple reaction-dissociation of O-2-supported on metal surfaces can profoundly account for the oxidase-like activities of the metals. The activation (E-act) and reaction energies (E-r) calculated by DET can be used to effectively predict the activity. As verification, the calculated activity orders for series of metal and alloy nanomaterials are in excellent agreement with those obtained by experiments. Briefly, the activity is critically dependent on two factors, metal compositions and exposed facets. On the basis of these results, an energy-based model is proposed to account for the activation of molecular oxygen. AS for SOD-like activities, the mechanisms mainly consist of protonation of O-2(center dot-) and adsorption and rearrangement of HO2 center dot on Metal surfaces. Our results provide atomistic-level insights into the oxidase- and SOD-like activities of metals and pave a way to the rational design of mimetic enzymes based on metal nanomaterials. Especially, the O-2 dissociative adsorption mechanism will serve as a general way to the activation of molecular oxygen by nanosurfaces and help understand the catalytic role of nanomaterials as pro-oxidants and antioxidants.
类目[WOS]Chemistry, Multidisciplinary
收录类别SCI ; EI
WOS记录号WOS:000367562800047
引用统计
被引频次:23[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/229044
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Shen XM,Shen,XM,et al. Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2015,137(50):15882-15891.
APA 沈小美.,Shen.,XM.,Liu.,WQ.,...&高兴发.(2015).Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,137(50),15882-15891.
MLA 沈小美,et al."Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 137.50(2015):15882-15891.
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