DISSOCIATION

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Activated dissociation of H_(2) on the Cu(001)surface:The role of quantum tunneling
《Chinese Physics B》2023年第10期151-162,共12页于小凡 童洋武 杨勇 
Project supported by the National Natural Science Foundation of China(Grant Nos.11474285 and 12074382)。
The activation and dissociation of hydrogen molecules(H_(2))on the Cu(001)surface are studied theoretically.Using first-principles calculations,the activation barrier for the dissociation of H_(2) on Cu(001)is determi...
关键词：H_(2) CU(001) DISSOCIATION quantum tunneling density functional theory(DFT) transfer matrix method 
Static and dynamic evolution of CO adsorption onγ-U(100)surface with different levels of Mo doping using DFT and AIMD calculations被引量：1
《Nuclear Science and Techniques》2023年第9期142-154,共13页Jun-Wei Li Wei-Min Jia Chong Liu Sha-Sha Lv Jin-Tao Wang Zheng-Cao Li 
supported by the National Natural Science Foundation of China (Nos.11975135 and 12005017);the National Basic Research Program of China (No.2020YFB1901800)
Alloys of uranium and molybdenum are considered as the future of nuclear fuel and defense materials.However,surface corrosion is a fundamental problem in practical applications and storage.In this study,the static and...
关键词：Adsorption and dissociation URANIUM CO molecule Density functional theory Ab initio molecular dynamics 
A density functional theory study of methane activation on MgO supported Ni_(9)M_(1) cluster:role of M on C-H activation被引量：2
《Frontiers of Chemical Science and Engineering》2022年第10期1485-1492,共8页Juntian Niu Haiyu Liu Yan Jin Baoguo Fan Wenjie Qi Jingyu Ran 
supported by the National Natural Science Foundation of China(Grant No.52106179);the Fundamental Research Program of Shanxi Province,China(Grant No.20210302124017);the Natural Science Foundation of Chongqing,China(Grant No.cstc2020jcyj-msxmX0454);the Scientific and Technological Activities for Overseas Students of Shanxi Province,China(Grant No.20200016).
Methane activation is a pivotal step in the application of natural gas converting into high-value added chemicals via methane steam/dry reforming reactions.Ni element was found to be the most widely used catalyst.In p...
关键词：CH_(4) dissociation Ni-M C-H bond activation charge transfer 
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 
Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes： a density functional theory study
《Advances in Manufacturing》2017年第3期289-298,共10页Sheng Tao Hui-Ting Liu Liu-Ming Yan Bao-Hua Yue Ai-Jun Li 
This work is supported by NSAF （Grant No. U1630102） and the National Natural Science Foundation of China （Grant Nos. 21573143 and 21376147）. The authors also acknowledge the High-Performance Computing Center and the Laboratory for Microstructures, Shanghai University for computing and structural characterization.
The Gibbs free energy change for the hydro- genation of graphene nanoflakes Cn （n = 24, 28, 30 and 32） and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm （n = 24, 28, 30 and 32; and m = 1...
关键词：Graphene nanoflake · Hydrogenated graphenenanoflake. Orth-aryne · Hydrogenation reaction· Bonddissociation energy · Density functional theory 
Size-dependent dissociation of small cobalt clusters on ultrathin NaCI films
《Nano Research》2017年第5期1832-1839,共8页Zhe Li Hsin-Yi Tiffany Chen Koen Schouteden Thomas Picot Arnaud Hillion Gianfranco Pacchioni Chris Van Haesendonck Ewald Janssens Peter Lievens 
Mass-selected anionic cobalt clusters of two different sizes （Co2 and Co13） were deposited onto ultrathin NaC1 films grown on an Au（111） substrate. Using scanning tunneling microscopy experiments and density funct...
关键词：cobalt clusters mass selection size-dependentfragmentation scanning tunnelingmicroscopy density functional theory 
Reaction mechanism of methyl nitrite dissociation during co catalytic coupling to dimethyl oxalate:A density functional theory study被引量：5
《Chinese Journal of Chemical Engineering》2016年第1期132-139,共8页Chen Fan Man Luo Wende Xiao 
Supported by the National Natural Science Foundation of China(21303102);China Postdoctoral Science Foundation funded project(2012M520900 and 2013T60449)
Dissociation of methyl nitrite is the first step during CO catalytic coupling to dimethyl oxalate followed by hydrogenation to ethyl glycol in a typical coal to liquid process. In this work, the first-principle calcul...
关键词：Methyl nitrite Catalytic Non-catalytic Dissociation Density functional theory 
Effects of hydroxyl group on H_2 dissociation on graphene:A density functional theory study被引量：1
《Journal of Energy Chemistry》2013年第3期493-497,共5页Ning Wang Likun Wang Qinggang Tan Yun-Xiang Pan 
supported by the National High Technology Research and Development Program of China 863(2012AA022606)
Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence...
关键词：GRAPHENE HYDROXYL H2 dissociation hydrogen transfer density functional theory 
CH_4 dissociation on Co(0001): A density functional theory study被引量：1
《Journal of Natural Gas Chemistry》2012年第1期98-103,共6页Wei Huang Lulu Sun Peide Han Jinzhen Zhao 
CH4 dissociation on Co（0001） surfaces is an important step, which has been investigated at the level of density functional theory. It is found that CH4 is unfavorable to adsorb on Co（0001）, while CH4 favores to di...
关键词：ADSORPTION DEHYDROGENATION CH4 Co（0001） 
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