DICP OpenIR
Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters
Dong, Hao1; Zan, Zhonghua1; Zhou, Xin2
关键词Density Functional Calculations Ruthenium Oxide Clusters Water Oxidation Photocatalysis Cocatalytsts
刊名CHINESE JOURNAL OF CHEMISTRY
2014-06-01
DOI10.1002/cjoc.201300912
32期:6页:527-537
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]EFFECTIVE CORE POTENTIALS ; MOLECULAR CALCULATIONS ; OXYGEN EVOLUTION ; VISIBLE-LIGHT ; PHOTOCATALYTIC ACTIVITY ; D(10) CONFIGURATION ; WATER DECOMPOSITION ; N=1-4 CLUSTERS ; OXIDE CLUSTERS ; BASIS-SETS
英文摘要The geometric structures and relative stabilities of both neutral and ionic (RuO2)(n) (n=1-5) nanoclusters have been systematically investigated using density functional theory calculations. Differently from the crystal structure, ruthenium tends to adopt a 4-fold coordination with either terminal Ru=O or bridging Ru-O bonds in gas phase clusters. Our calculations show that three-dimensional compact structures are more preferred with the increase of the cluster size. For the low-lying (RuO2) n clusters, the cluster formation energy per RuO2 unit and the electron affinity are found to increase whereas the ionization potential is computed to decrease with the cluster size. Based on the optimized lower-energy structures of neutral and cationic (RuO2) n (n=1-5), the hydrolysis reactions of these clusters with water molecules have been further explored. The calculated results indicate that the adsorption of water molecules to the cationic species is much easier than the neutral ones. The overall hydrolysis reaction energies are more exothermic for the cationic clusters than for the neutral clusters. Our calculations indicate that thermodynamically, H2O can be more easily split on the cationic ruthenium oxide clusters than on the neutral clusters.
语种英语
WOS记录号WOS:000338041200011
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145740
专题中国科学院大连化学物理研究所
作者单位1.Liaoning Normal Univ, Inst Chem Functionalized Mat, Sch Chem & Chem Engn, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China
推荐引用方式
GB/T 7714
Dong, Hao,Zan, Zhonghua,Zhou, Xin. Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters[J]. CHINESE JOURNAL OF CHEMISTRY,2014,32(6):527-537.
APA Dong, Hao,Zan, Zhonghua,&Zhou, Xin.(2014).Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters.CHINESE JOURNAL OF CHEMISTRY,32(6),527-537.
MLA Dong, Hao,et al."Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters".CHINESE JOURNAL OF CHEMISTRY 32.6(2014):527-537.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Dong, Hao]的文章
[Zan, Zhonghua]的文章
[Zhou, Xin]的文章
百度学术
百度学术中相似的文章
[Dong, Hao]的文章
[Zan, Zhonghua]的文章
[Zhou, Xin]的文章
必应学术
必应学术中相似的文章
[Dong, Hao]的文章
[Zan, Zhonghua]的文章
[Zhou, Xin]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。