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个人信息Personal Information
教授
博士生导师
硕士生导师
主要任职：无
其他任职：精细化工国家重点实验室副主任、大连理工大学-瑞典皇家工学院分子器件联合研究中心主任
性别：男
毕业院校：大连理工大学
学位：博士
所在单位：化工学院
学科：应用化学. 精细化工
办公地点：大连理工大学西部校区化工实验楼E-223
联系方式：0411-84986493
电子邮箱：sunlc@dlut.edu.cn
The O-O Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway
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论文类型：期刊论文
发表时间：2011-07-01
发表刊物：CHEMISTRY-A EUROPEAN JOURNAL
收录刊物：SCIE、EI
卷号：17
期号：30
页面范围：8313-8317
ISSN号：0947-6539
关键字：density functional calculations; electronic structure; proton-coupled atom transfer; ruthenium; water oxidation
摘要：The two-phased reaction: Calculations on the monomeric ruthenium catalyst with 1,10-phenanthroline-2,9-dicarboxylic acid reveals an interaction of the RuV=O complex with water that proceeds through two main phases and involves partial charge separation in an early encounter complex. Further along the reaction path, that effect leads to an electronic reorganization in the Ru complex; this directs the donor-acceptor interaction between the attacking water and the COO-group in concert with the O-atom transfer to form an O-O bond via a relatively low-energy barrier (see graphic). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.