云南高校图书馆联盟文献共享服务平台- DENSITY_FUNCTIONAL

DENSITY_FUNCTIONAL_THEORY: 作品数：1498被引量：1601H指数：11; 导出分析报告; 相关作者：陈建华李小红李玉琼吴伯增赵翠华更多>>; 相关机构：中国科学技术大学中国科学院广西大学四川大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金福建省自然科学基金更多>>

Regulation voltage of LiNiPO_(4) by density functional theory(DFT)calculation to move towards practical application: 《Interdisciplinary Materials》2023年第3期443-458,共16页Bo Zhang Yufang He Aiping Wang Xiang Xiao Jinli Liu Yingqiang Wu Li Wang Hong Xu Jiangang Li Hao Zhang Xiangming He; Ministry of Science and Technology of China,Grant/Award Numbers:2019YFA0705703,2019YFE0100200;China Postdoctoral Science Foundation,Grant/Award Numbers:2021M701873,2022M711791,2022M720080;National Natural Science Foundation of China,Grant/Award Numbers:22175106,22279071,52007099,52073161,U21A20170。; LiNiPO_(4)(working at~5.1 V)shows potential advantages in the competition of cathode materials for lithium-ion batteries(LIBs)because of high energy density.However,the high-voltage electrolyte developed can only rema...; 关键词：computational screening DOPING high voltage LiNiPO_(4) lithium-ion batteries

Defective g-C_(3)N_(4)supported Ru_(3)single-cluster catalyst for ammonia synthesis through parallel reaction pathways: 《Nano Research》2023年第2期3580-3587,共8页Yining Zhang Sha Li Chao Sun Xiaorou Cao Xi Wang Jiannian Yao; supported financially by the National Natural Science Foundation of China(Nos.91961125 and 22002085);supported by the“Fundamental Research Funds for the Central Universities”(No.2018JBZ107);Guangdong Basic and Applied Basic Research Foundation(No.2020A1515110832);“Key Program for International S&T Cooperation Projects of China”from the Ministry of Science and Technology of China(No.2018YFE0124600);Chemistry and Chemical Engineering Guangdong Laboratory(No.1932004);Science and Technology Project of Guangdong Province(No.2020B0101370001);the Project from China Petrochemical Corporation(No.S20L00151).; Designing catalyst to achieve ammonia synthesis at mild conditions is a meaningful challenge in catalysis community.Defective g-C_(3)N_(4)nanosheet supported single-cluster ruthenium and iron catalysts were investigat...; 关键词：Ru_(3)cluster ammonia synthesis parallel reaction pathways density functional theory microkinetic simulations

Broken electron transfer pathway in enzyme:Gold clusters inhibiting TrxR1/Trx via cell studies and theory simulations: 《Chinese Chemical Letters》2022年第7期3488-3491,共4页Wenchao Niu Zhongying Du Chunyu Zhang Deting Xu Jiaojiao Li Minghui Sun Liyuan Wu Haodong Yao Lina Zhao Xueyun Gao; financially supported by the National Science Foundation of China(Nos.21727817,U2067214,11621505,31971311);the National Key Basic Research Program of China(No.2020YFA0710700)。; Thioredoxin reductase 1(TrxR1)is over activity in tumor cell to maintain their redox balance.Although gold clusters have great potential in antitumor drug as they could well inhibit TrxR1,the molecular mechanism has n...; 关键词：Enzyme inhibition Electron transfer Thioredoxin reductase 1 Gold clusters Molecular dynamics Density functional theory

Engineering of Co_(3O)_(4)@Ni_(2)P heterostructure as trifunctional electrocatalysts for rechargeable zinc-air battery and self-powered overall water splitting被引量：3: 《Journal of Materials Science & Technology》2022年第20期19-28,共10页Xiaolin Hu Tongxin Yang Zuguang Yang Zongyang Li Ronghua Wang Meng Li Guangsheng Huang Bin Jiang Chaohe Xu Fusheng Pan; the National Natural Science Foundation of China(Nos.22179014 and 21603019);the Fundamental Research Funds for the Central Universities(No.2021CDJQY-051);the Key Program for International Science and Technology Cooperation Projects of Ministry of Science and Technology of China(No.2016YFE0125900);the Hundred Talents Program of Chongqing University。; Rational design of highly efficient,robust and nonprecious electrocatalysts for the oxygen reduction reaction(ORR),oxygen evolution reaction(OER)and hydrogen evolution reaction(HER)is highly demanded and challenging.H...; 关键词：Density functional theory Trifunctional electrocatalysts HETEROSTRUCTURE Zn–air batteries Overall water splitting

Effect of Solvent Polarity on Excited-State Double Proton Transfer Process of 1,5-Dihydroxyanthraquinone: 《Chinese Journal of Chemical Physics》2022年第2期289-294,I0002,共7页Zheng-Ran Wang Li-Xia Zhu Xing-Lei Zhang Bo Li Yu-Liang Liu Yong-Feng Wan Qi Li Yu Wan Hang Yin Ying Shi; supported by the National Basic Research Program of China(No.2019YFA0307701);the National Natural Science Foundation of China(No.11874180);the Young and Middle-aged Scientific and Technological Innovation leaders and Team Projects in Jilin Province(No.20200301020RQ)。; The excited-state double proton transfer(ESDPT)properties of 1,5-dihydroxyanthraquinone(1,5-DHAQ)in various solvents were investigated using femtosecond transient absorption spectroscopy and the DFT/TDDFT method.The s...; 关键词：Density functional theory Time-dependent density functional theory Femtosecond transient absorption spectrum Solvent polarity Excited-state double proton transfer Hydroxyanthraquinone compound

Plasmon Assisted Highly Efficient Visible Light Catalytic CO_(2) Reduction Over the Noble Metal Decorated Sr-Incorporated g-C_(3)N_(4)被引量：6: 《Nano-Micro Letters》2021年第12期416-433,共18页Muhammad Humayun Habib Ullah Lang Shu Xiang Ao Asif Ali Tahir Chungdong Wang Wei Luo; financially supported by the Ministry of Science and Technology of China (Grant No. 2018YFA0702100);the National Natural Science Foundation of China (Grant No. 11874169,51972129);the National Key R&D Program of China (Grant No. 2017YFE0120500);the Key Research and Development Program of Hubei (Grant No. 2020BAB079);the South Xinjiang Innovation and Development Program of Key Industries of Xinjiang Production and Construction Corps (Grants No. 2020DB002);Engineering and Physical Sciences Research Council (EP/T025875/1);the Hubei “ChuTian Young Scholar” program。; The photocatalytic performance of g-C_(3)N_(4) for CO_(2) conversion is still inadequate by several shortfalls including the instability,insu cient solar light absorption and rapid charge carrier's recombination rate....; 关键词：g-C_(3)N_(4) Sr-incorporation Noble metal deposition Density functional theory Energy applications

Planar Li growth on Li_(21)Si_(5)modified Li metal for the stabilization of anode: 《Journal of Materials Science & Technology》2021年第17期156-165,共10页Liuyang Cao Xue Cheng Hongjie Xu Guoqin Cao Junhua Hu Guosheng Shao; the National Natural Science Foundation of China(Nos.51571182 and 51001091);the Fundamental Research Program from the Ministry of Science and Technology of China(No.2014CB931704);the Program for Science&Technology Innovation Talents in Universities of Henan Province(No.18HASTIT009);partially the Provincial Scientific Research Program of Henan(Nos.2017GGJS001 and 172102410023)。; Lithium(Li)metal is widely considered the ultimate anode for future rechargeable batteries.However,dendritic growth and related parasitic reactions during long-term cycling often lead to severe safety hazards and cata...; 关键词：Lithium anode Planar growth Density functional theory Core-shell structure Adsorption energy

Self-consistent assessment of Li^(+) ion cathodes:Theory vs.experiments被引量：2: 《Journal of Energy Chemistry》2021年第8期229-241,I0006,共14页Hongjie Xu Weidong Xiao Zhuo Wang Junhua Hu Guosheng Shao; supported in part by the 1000 Talents Program of China;the Zhengzhou Materials Genome Institute;the National Natural Science Foundation of China(No.51001091,51571182,111174256,91233101,51602094,11274100);the Fundamental Research Program from the Ministry of Science and Technology of China(No.2014CB931704);the Program for Science&Technology Innovation Talents in the Universities of Henan Province(18HASTIT009)。; Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4) and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While gre...; 关键词：Li-ion batteries Intercalation-type oxide cathodes Ab initio approaches SELF-CONSISTENCY Density functional theory

Fe^(3+)-stabilized Ti_(3)C_(2)T_(x) MXene enables ultrastable Li-ion storage at low temperature被引量：4: 《Journal of Materials Science & Technology》2021年第8期156-164,共9页Nana Zhao Fengchu Zhang Fei Zhan Ding Yi Yijun Yang Weibin Cui Xi Wang; supported financially by the Fundamental Research Funds for the Central Universities(Nos.2019RC021,2018JBZ107,2019RC035);the National Natural Science Foundation of China(Nos.51971056,91961125,51802013,21905019);the Key Program for International S&T Cooperation Projects of China from the Ministry of Science and Technology of China(No.2018YFE0124600);the Chemistry and Chemical Engineering Guangdong Laboratory(Nos.1932004 and 1911021);the financial support from Natural Science Foundation of Liaoning Province(No.20180510003);support from the“Excellent One Hundred”Project of Beijing Jiaotong University。; It is highly important to develop ultrastable electrode materials for Li-ion batteries(LIBs),especially in the low temperature.Herein,we report Fe^(3+)-stabilized Ti_(3)C_(2)T_(x) MXene(donated as T/F-4:1)as the anode...; 关键词：Ti_(3)C_(2)T_(x)MXene Li-ion storage Low temperature Solid electrolyte interphase Density functional theory

In situ integration of efficient photocatalyst Cu1.8S/ZnxCd1-xS heterojunction derived from a metal-organic framework被引量：1: 《Chinese Chemical Letters》2020年第10期2795-2798,共4页Dongpeng Zhang Pengfei Wang Fangyuan Chen Kelei Mu Yi Li Haitao Wang Zhijun Ren Sihui Zhan; the financially support by the National Natural Science Foundation of China as general projects(Nos.21722702 and 21874099);the Tianjin Commission of Science and Technology as key technologies R&D projects(Nos.18YFZCSF00730,18YFZCSF00770 and 18ZXSZSF00230);National Key Basic Research Program of China(No.2017YFA0403402);Science and Technology Research Projects of Colleges and Universities in Hebei province(No.ZD2020149)。; The development of photocatalysts for hydrogen evolution is a promising alternative to industrial hydrogen evolution;however,generation of high active,recyclable,inexpensive heterojunctions are still challenging.Herei...; 关键词：CO-CATALYST Cu1.8S/Zn0.35Cd0.65S Density functional theory(DFT) Charge separation and transfer

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