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Insights into the H2O/V2O5 Interface Structure for Optimizing Water-splitting被引量：1
《Chinese Journal of Structural Chemistry》2020年第2期189-199,183,共12页ZHANG Bing-Kai LI Zeng-Zhu LI Qiong LIN Zhan LIU Jing PAN Feng 
financially supported by startup R&D funding from the One-Hundred Young Talents Program of Guangdong University of Technology(No.22041331901);National Key R&D Program of China(2016YFB0700600);Soft Science Research Project of Guangdong Province(No.2017B030301013);Shenzhen Science and Technology Research Grant(ZDSYS201707281026184)。
The interaction of water(H2O) with metal oxide surfaces is of fundamental importance to various fields of science, ranging from batteries to catalysis. In particular, vanadium pentoxide(V2O5) has been widely used as e...
关键词：V2O5 interface structure adsosption DISSOCIATION density functional CALCULATIONS 
Adsorption and Dissociation of Methanol on Pd(111), Pd/Au(111) and Pd/Rh(111) Surfaces
《Chinese Journal of Structural Chemistry》2019年第12期2057-2069,共13页PENG Xiao-Ying FENG Sheng-Lei 
supported by the National Natural Science Foundation of China(51668021);Natural Science Foundation of Jiangxi Province(20171BAB206052);Foundation of Jiangxi Educational Committee(GJJ171020,GJJ180968,GJJ180969);Natural Science Project of Jiangxi University of Technology(ZR1803);Opening Funds of State Key Laboratory of Building Safety and Built Environment and National Engineering Research Center of Building Technology(BSBE2018-10)
The adsorption and dissociation behaviors of methanol on Pd(111), Pd/Au(111) and Pd/Rh(111) surfaces were studied using a periodical slab model and the PW91 generalized gradient approximation(GGA) within the framework...
关键词：density functional theory METHANOL metal surface ADSORPTION DISSOCIATION 
Study on the Physical and Dissociation Properties of Disulfur Dichloride under Electric Fields被引量：2
《Chinese Journal of Structural Chemistry》2019年第8期1241-1250,共10页QU Ying-Fei LIU Yu-Zhu YINWen-Yi ZHANG Qi-Hang ABULIMITI Bumaliya 
supported by the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province(No.18KJA140002);National Natural Science Foundation of China(Nos.11564040,21763027);Postgraduate Research&Practice Innovation Program of Jiangsu Province(No.KYCX18_1015);College Students’ Practice Innovation Training Program of Nuist(No.201810300033Z)
Disulfur dichloride is a hazardous substance, which is irritating to the eyes. It is significant to study the physical and dissociation properties under external electric fields. The bond length, energy, dipole moment...
关键词：disulfur DICHLORIDE DENSITY FUNCTIONAL theory EXTERNAL electric field SPECTRA DISSOCIATION 
Effect of TiO2 on the Photodegradation Mechanism of Poly(butylene succinate)被引量：1
《Chinese Journal of Structural Chemistry》2017年第2期338-345,共8页崔春娜 黄继涛 颜桂炀 阚海峰 
supported by the Natural Science Foundation of Fujian Province(2016J01740);National Natural Science Foundation of China(21473096);State Key Laboratory of Structural Chemistry(20150010);the Guiding Project of Fujian Province(2016Y0073)
The photodegradation behaviors of poly（butylene succinate）（PBS） and TiO2/PBS nanocomposite were monitored over a period of six months. Material properties and aging mechanisms were studied and explored by various ...
关键词：chains dissociation thermally polyester bonds succinate crystallinity biodegradable monitored conjugated 
DFT Investigation of the Adsorption/dissociation Mechanisms of Methyl Nitrite on the Pd(111) Surface被引量：2
《Chinese Journal of Structural Chemistry》2013年第6期936-948,共13页丁开宁 夏鲜竹 吕鑫 李俊篯 
supported by the National Natural Science Foundation of China (21171039)
The adsorption behavior of methyl nitrite （MN） on the closed-packed Pd（111） sur- face has been investigated in detail by using density functional theory （DFT）. MN binds to the surface in two alternative forms, u...
关键词：methyl nitrite METHANOL Pd（111） surface ADSORPTION decomposition 
A DFT Study on the Stable Structures and Dissociation Mechanism of C_3O_6 Cluster被引量：4
《Chinese Journal of Structural Chemistry》2011年第3期443-447,共5页张涛 张纪明 姜海辉 史祥利 吴海铭 许庆娟 马万勇 周建华 
Supported by the Natural Science Foundation of Shandong Province (No. Y2006B24 and Y2008B33)
Using geometrical optimization and DFT method at the B3LYP/6-31G （d） level, nineteen equilibrium geometries were identified, and three transition states of dissociation reaction of C3O6 clusters were also found. The...
关键词：C3O6 cluster DFT HEDM dissociation mechanism 
Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr_2O_4 (100) Surface
《Chinese Journal of Structural Chemistry》2008年第8期927-932,共6页徐香兰 陈展虹 陈文凯 李俊篯 
the National Natural Science Foundation of China (No. 20673019);the Important Special Foundation of Fujian Province (No. 2005HZ01-2-6);Natural Education Department Foundation of PhD Unit (No. 20050386003)
Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu^2＋, Cr^3＋ and bridge Cr^3＋ sites （b-Cr^3＋） on the normal spinel CuCr2O4 （100） surface has been carried out by density fun...
关键词：NO dimer copper chromite （CuCr2O4） （100） surface 
Quantum Chemistry Study on Dissociation of Oxalyl Bromide
《Chinese Journal of Structural Chemistry》2005年第11期1334-1339,共6页GENG Zhi-Yuan WANG Dong-Mei WANG Yong-Cheng DAI Guo-Liang LU Ling-Ling WANG Han-Qing 
This research was financially supported by the Key Laboratory Foundation of Polymer Materials of Gansu Province
The multi-bond dissociation dynamics of oxalyl bromide （（BrCO）2） has been investigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that dissociation of C-Br bond of oxalyl bromide at t...
关键词：oxalyl bromide multi-bond dissociation BrCOCO free radical DFT 
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