ORBITALS

作品数：56被引量：29H指数：2
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相关领域：理学更多>>
相关作者：曹阳张红郭进李会然王友良更多>>
相关机构：厦门大学华夏职业学院苏州大学四川大学更多>>
相关期刊：《Chinese Physics Letters》《Chinese Journal of Structural Chemistry》《Journal of Energy Chemistry》《化学研究与应用》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国家教育部博士点基金中国博士后科学基金更多>>
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Accelerating Oxygen Electrocatalysis Kinetics on Metal-Organic Frameworks via Bond Length Optimization被引量：2
《Nano-Micro Letters》2024年第9期279-290,共12页Fan He Yingnan Liu Xiaoxuan Yang Yaqi Chen Cheng‑Chieh Yang Chung‑Li Dong Qinggang He Bin Yang Zhongjian Li Yongbo Kuang Lecheng Lei Liming Dai Yang Hou 
supported by the National Key Research and Development Program of China (2022YFB4002100);the development project of Zhejiang Province's "Jianbing" and "Lingyan" (2023C01226);the National Natural Science Foundation of China (22278364, U22A20432, 22238008, 22211530045, and 22178308);the Fundamental Research Funds for the Central Universities (226-2022-00044 and 226-2022-00055);the Science Foundation of Donghai Laboratory (DH-2022ZY0009);the Startup Foundation for Hundred-Talent Program of Zhejiang University;Scientific Research Fund of Zhejiang Provincial Education Department.
Metal-organic frameworks(MOFs)have been developed as an ideal platform for exploration of the relationship between intrinsic structure and catalytic activity,but the limited catalytic activity and stability has hamper...
关键词：Metal-organic frameworks Bond length adjustment Spin state transition Orbitals hybridization Water splitting 
Prediction of the Photofading of Selected Derivatives of 5-(4-X-Phenylazo)-3-Cyano-1-(H or Ethyl)-6-Hydroxy-4-Methyl-2-Pyridone: Theoretical Studies, Comparison of AM1 and PM3 Methods
《Computational Chemistry》2024年第2期25-56,共32页Krzysztof Wojciechowski Lucjan Szuster 
We analysed the photooxidation reaction in the electro-(1O2) and nucleophilic (O2•−) reaction of 2-pyridone azo derivatives. First, we calculated the energy (enthalpies) of tautomers formation, which is a measure of d...
关键词：Photochemical Degradation AM1 and PM3 Methods Boundary Orbitals Electron Densities Electrophilic and Nucleophilic Reaction HOMO and LUMO Orbitals 
Strong synergy between physical and chemical properties:Insight into optimization of atomically dispersed oxygen reduction catalysts被引量：8
《Journal of Energy Chemistry》2024年第4期36-49,共14页Yifan Zhang Linsheng Liu Yuxuan Li Xueqin Mu Shichun Mu Suli Liu Zhihui Dai 
supported by the National Natural Science Foundation of China(22234005,21974070);the Natural Science Foundation of Jiangsu Province(BK20222015)。
Atomically dispersed catalysts exhibit significant influence on facilitating the sluggish oxygen reduction reaction(ORR)kinetics with high atom economy,owing to remarkable attributes including nearly 100%atomic utiliz...
关键词：Atomically dispersed catalysts Coordination environment Electronic orbitals Inter-site distance effect Oxygen reduction reaction 
Methane activation by[LnO]^(+):the 4f orbital matters
《Science China Chemistry》2024年第1期330-335,共6页Bowei Yuan Jingxiang Zou Mincheng Yu Shaodong Zhou 
the“Pioneer”and“Leading Goose”R&D Program of Zhejiang(2023C01102,2023C01208);the“AI for Electrochemistry Program”of Xiamen University(RD2023100101)。
Gas-phase reactions of[LnO]^(+)with methane have been studied by using inductively coupled plasma-mass spectrometer(ICP-MS)combined with quantum chemical calculations.Experiments indicate that the[LnO]^(+)(Ln=Sm-Lu)io...
关键词：lanthanide oxides methane activation 4f orbitals quantum chemical calculation ion-molecule reaction 
Mapping frontier molecular orbitals using photocurrents
《Science China Materials》2023年第9期3761-3762,共2页Ping Zhou J.Fraser Stoddart Hongliang Chen 
In the regime of coherent transport, the conductance of a molecular junction is governed(Fig. 1a) by the probability of electron transmission between the metal electrodes, a physica property which is affected signific...
关键词：FRONTIER MOLECULAR ORBITALS 
The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd
《Journal of Quantum Information Science》2022年第4期111-124,共14页Ronald Columbié-Leyva Alberto López-Vivas ] Ulises Miranda Ilya G. Kaplan 
The discovered in 2008 Fe-based superconductors (SC) are a paramagnetic semimetal at ambient temperature and in some cases they become superconductor upon doping. In spite of so many years since its discovery it is st...
关键词：Iron-Based High-Tc Superconductors SUPERCONDUCTIVITY Embeded Cluster Method Natural Bonding Orbitals Analysis 
Modulating eg orbitals through ligand engineering to boost the electrocatalytic activity of NiSe for advanced lithium-sulfur batteries被引量：1
《Journal of Energy Chemistry》2022年第11期317-323,I0009,共8页Tianran Yan Jie Feng Pan Zeng Gang Zhao Lei Wang Cheng Yuan Chen Cheng Youyong Li Liang Zhang 
supported by the Natural Science Foundation of Jiangsu Province (BK20190814);the National Natural Science Foundation of China (11905154);the Suzhou Science and Technology Project-Prospective Application Research Program(SYG202109);the Gusu innovative and entrepreneurial talent(ZXL2019245);the Collaborative Innovation Center of Suzhou Nano Science&Technology;the 111 Project;Suzhou Key Laboratory of Functional Nano&Soft Materials,Soochow University-Western University Centre for Synchrotron Radiation Research
Accelerating the sluggish redox kinetics of lithium polysulfides(LiPSs)by electrocatalysis is essential to achieve high performance lithium-sulfur(Li-S)batteries.However,the issue of insufficient catalytic activity re...
关键词：Li-S batteries eg orbitals modulation Ligand engineering Shuttle effect Redox kinetics 
Development of Sn^(2+)-based oxyfluoride photocatalyst with visible light response of ca.650 nm via strengthened hybridization of Sn 5s and O 2p orbitals
《Journal of Energy Chemistry》2021年第12期385-390,I0009,共7页Yanpei Luo Xin Zhou jiangwei Zhang Yu Qia Zheng Lia Fuxiang Zhang Can Li 
financially supported by the National Natural Science Foundation of China(NSFC)(22088102);supported by the National Natural Science Foundation of China(21633009,21633010,21925206);the Cooperation Fund of Dalian National Laboratory for Clean Energy(DNL201913);International Partnership Program of Chinese Academy of Sciences(121421KYSB20190025);the DICP foundation of innovative research(DICPI201927);Strategic Priority Research Pro-gram of Chinese Academy of Sciences(XDB17000000);support from Liaoning Revitalization Talents Program(XLYC1807241)。
The hybridization between the outmost s orbitals of metal(Bi^(3+),Sn^(2+),Pb^(2+),Ag^(+))and O 2 p orbitals has been widely employed to develop innovative semiconductors with upshift valence band as well as extended v...
关键词：PHOTOCATALYST Visible light Water splitting DFT Structural characterizations 
Revealing the Role of d Orbitals of Transition-Metal-Doped Titanium Oxide on High-Efficient Oxygen Reduction被引量：2
《CCS Chemistry》2021年第11期180-188,共9页Fei Lu Weiwei Xie Ding Yi Yan Wang Fengchu Zhang Yong Xu Bo Zhou Shoujie Liu Xi Wang Jiannian Yao 
supported by the Fundamental Research Funds for the Central Universities(grant nos.2018JBZ107 and 2019RC035);supported financially by the National Natural Science Foundation of China(grant nos.91961125 and 21905019);the Key Program for International S&T Cooperation Projects of China from the Ministry of Science and Technology of China(grant no.2018YFE0124600);the Chemistry and Chemical Engineering Guangdong Laboratory(nos.1932001,1932004,1911020,and 1911023).
Precise catalysis is critical for the high-quality catalysis industry.However,it remains challenging to fundamentally understand precise catalysis at the atomic orbital level.Herein,we propose a new strategy to unrave...
关键词：transition-metal-doped titanium oxide oxygen reduction reaction orbital-resolved analysis d-d hybridization theory-driven catalyst design 
Accelerating water dissociation kinetics of Ni3N by tuning interfacial orbital coupling被引量：2
《Nano Research》2021年第10期3458-3465,共8页Yishang Wu Yufang Xie Shuwen Niu Yipeng Zang Jinyan Cai Zenan Bian Xuanwei Yin Yanyan Fang Da Sun Di Niu Zheng Lu Amirabbas Mosallanezhad Huijuan Wang Dewei Rao Hongge Pan Gongming Wang 
The work was supported by the National Natural Science Foundation of China(Nos.21771169 and 11722543);the National Key Research and Development Program of China(No.2017YFA0206703);Anhui Provincial Natural Science Foundation(No.BJ2060190077);Collaborative Innovation Program of Hefei Science Center,CAS,and the Fundamental Research Funds for the Central Universities(Nos.WK2060190074,WK2060190081,WK2310000066,and WK2060000015).
The high unoccupied d band energy of Ni_(3)N basically results in weak orbital coupling with water molecule,consequently leading to slow water dissociation kinetics.Herein,we demonstrate Cr doping can downshift the un...
关键词：unoccupied d orbitals Ni_(3)N Cr-N_(6)doping interfacial orbital coupling hydrogen evolution reaction 
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