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浏览/检索结果: 共8条，第1-8条 帮助 限定条件 发表日期：2015    专题：福州大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Density Functional Theory for the Investigation of Catalytic Activity of X@Cu-12 (X = Cu, Ni, Co, or Fe) for N2O Decomposition 期刊论文 CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 卷号: 34, 页码: 822-836 作者:  Yu Wei-Ling;  Zuo Hui-Wen;  Lu Chun-Hai;  Li Yi;  Zhang Yong-Fan 收藏  |  浏览/下载：3/0  |  提交时间：2019/11/21 reaction mechanism  structural relaxation  bimetallic cluster  nitrous oxide decomposition  catalytic activity   Curvature effect of vacancies in single-walled carbon nanotubes 期刊论文 SURFACE SCIENCE, 2015, 卷号: 633, 页码: 29-37 作者:  Jia, GuiXiao;  Pan, Fei;  Bao, JinXiao;  Song, XiWen;  Zhang, YongFan 收藏  |  浏览/下载：9/0  |  提交时间：2019/11/21 Vacancy formation energy  Defect curvature  Direction curvature theory  Atomic vacancy  Density functional theory   Density Functional Theory and Surface Enhanced Raman Spectroscopy Studies of Dicyandiamide Adsorbed on Au Clusters 期刊论文 ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 页码: 1872-1879 作者:  Deng Shu-Fen;  Huang Wei;  Zhang Ji-Fang;  Lin Ling;  He Jia-Wei 收藏  |  浏览/下载：12/0  |  提交时间：2019/11/21 Surface enhanced Raman scatting  Tautomerism  Dicyandiamide  Au cluster  Density functional theory   Density functional theory and surface enhanced Raman spectroscopy studies of tautomeric hypoxanthine and its adsorption behaviors in electrochemical processes 期刊论文 ELECTROCHIMICA ACTA, 2015, 卷号: 164, 页码: 132-138 作者:  Huang, Wei;  Jiang, Jin-Zhi;  Chen, Liang;  Zhang, Bi-Qi;  Deng, Shu-Fen 收藏  |  浏览/下载：3/0  |  提交时间：2019/11/21 Electrochemical  DFT  SERS  Tautomeric  Hypoxanthine   First-principles investigation of the activation of CO2 molecule on TM/Cu (TM = Fe, Co and Ni) surface alloys 期刊论文 APPLIED SURFACE SCIENCE, 2015, 卷号: 353, 页码: 902-912 作者:  Qiu, Mei;  Fang, Zhenxing;  Li, Yi;  Zhu, Jia;  Huang, Xin 收藏  |  浏览/下载：5/0  |  提交时间：2019/11/21 d-Band center  Bimetallic alloys  CO2 activation  Density functional theory   Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement 期刊论文 JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21 作者:  Liu, Yingzhe;  Yu, Tao;  Lai, Weipeng;  Kang, Ying;  Ge, Zhongxue 收藏  |  浏览/下载：4/0  |  提交时间：2019/11/21 Encapsulation  Molecular dynamics simulation  Density functional theory calculation  Dipole-dipole interaction  Thermal stability   Catalytic oxidation of CO by N2O on neutral Y2MO5 (M = Y, Al) clusters: a density functional theory study 期刊论文 RSC ADVANCES, 2015, 卷号: 5, 页码: 76651-76659 作者:  Fang, Hong-Ling;  Xu, Lei;  Li, Jia;  Wang, Bin;  Zhang, Yong-Fan 收藏  |  浏览/下载：1/0  |  提交时间：2019/11/21 A periodic density functional theory calculation: The structure of isolated copper(I) oxide species on gamma-Al2O3 (110) surface and its adsorption ability toward thiophene and benzene 期刊论文 APPLIED SURFACE SCIENCE, 2015, 卷号: 346, 页码: 165-171 作者:  Ye, Mao;  Zhang, Yongfan;  Li, Lida;  Liu, Rongrong;  Qiu, Mei 收藏  |  浏览/下载：5/0  |  提交时间：2019/11/21 Benzene  Density functional theory  Cuprous  Thiophene  Adsorption  Alumina