ELECTRONIC_STRUCTURE

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Tailoring the d-band electronic structure of FePc by direct oxygen bridge on ZIF-8 derived ultrathin carbon shell to improve the oxygen reduction performance
《Nano Research》2025年第3期132-141,共10页Xilin Zhang Shan Wang Zhiyi Sun Zhongjun Ma Huixuan Wang Zongxian Yang Qingfang Chang Wenxing Chen 
financially supported by the National Natural Science Foundation of China(Nos.U180413,11904084,and U2004212);Center for Outstanding Overseas Scientists(No.GZS2023007).
Molecular catalysts with well-defined single atom sites and coordination environments exhibit significant potential as oxygen reduction electrocatalysts,but suffering from the activity and stability issues.Herein,the ...
关键词：metal-organic framework axial coordination interfacial electron transfer iron phthalocyanine oxygen reduction reaction 
QM/MM Based Study of Electronic Structure of Platinum Dihalides
《Open Journal of Applied Sciences》2025年第1期305-328,共24页Anil Kumar Soni Swati   Vishnu Kumar Sahu 
In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide and platinum difluride). Th...
关键词：Platinum Dhalides Mulliken Population Analysis sd-Hybridization Molecular Orbital Diagram 
Modulated FeWO_(4)electronic structure via P doping on nitrogen-doped porous carbon for improved oxygen reduction activity in zinc-air batteries
《Rare Metals》2025年第1期240-252,共13页Yue Gong Dai-Jie Deng Huan Wang Jian-Chun Wu Lin-Hua Zhu Cheng Yan He-Nan Li Li Xu 
supported by the National Natural Science Foundation of China(NSFC)(Nos.22178148 and 22278193);a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.
As a catalyst of the air cathode in zinc-air batteries,tungstic acid ferrous(FeWO_(4)),a nanoscale transition metal tungstate,shows a broad application prospect in the oxygen reduction reaction(ORR).While FeWO_(4)poss...
关键词：Oxygen reduction reaction FeWO_(4) P doping Electronic structure Zinc-air batteries 
Assessing electronic structure modulation strategies toward the development of low‐cost oxygen evolution reaction catalysts
《Electron》2024年第4期112-121,共10页Zhen Zhang Shaobo Han Cheng Li Chao Cai Meng Danny Gu 
Shenzhen fundamental research funding,Grant/Award Numbers:JCYJ20200109141216566,JCYJ20210324115809026,JCYJ20220818100212027;Guangdong scientific program,Grant/Award Number:2019QN01L057;National Key Research and Development Project,Grant/Award Numbers:2022YFA1203400,2022YFA1503900;Southern University of Science and Technology;Development and Reform Commission of Shenzhen Municipality。
Oxygen evolution reactions(OER)are critical to electrochemical syn-thesis reactions,including hydrogen production and organic hydroge-nation.However,the high cost of existing OER catalysts(primarily Ir/Ru and its deri...
关键词：coordination state INTERMEDIATES quantifying charge density single‐atom catalysts surface defects 
Collaborative effect between single-atom Re and S vacancy on modulating localized electronic structure of MoS_(2) catalysts for alkaline hydrogen evolution
《Nano Research》2024年第11期9507-9517,共11页Yajing Zhang Xingkun Wang Xiangju Song Heqing Jiang 
supported by the National Natural Science Foundation of China(No.22209193);Natural Science Foundation of Shandong Province(Nos.ZR2020ZD10 and ZR2021QB111);the Taishan Scholars Program of Shandong Province(No.tstq20221151);the Innovation Funds of Shandong Energy Institute(No.SEI I202140).
Optimizing the catalytic activity and stability of molybdenum disulfide (MoS_(2)) towards alkaline hydrogen evolution reaction (HER) is significant for sustaining green hydrogen. A moderate localized electronic struct...
关键词：molybdenum disulfide localized electronic structure atomic Re doping S vacancy alkaline hydrogen evolution 
Structural regulation strategies of nitrogen reduction electrocatalysts
《Chinese Journal of Catalysis》2024年第11期20-52,共33页Siyu Chen Jingqi Guan 
国家自然科学基金(22075099);吉林省自然科学基金(20220101051JC).
Ammonia is a carrier of high energy density and a good hydrogen storage substance.The Haber-Bosch process accounts for 90%of the world's ammonia production,which relies on natural gas and fossil resources as energy so...
关键词：Nitrogen reduction reaction Haber-Bosch process Detection method Electronic structure Reaction mechanism 
Engineering the Active Sites of MOF-derived Catalysts:From Oxygen Activation to Activate Metal-Air Batteries被引量：5
《Chinese Journal of Chemistry》2024年第20期2520-2535,共16页Fanjiao Chen Xueqin Mu Jialing Zhou Shengchen Wang Zhengyang Liu Dingyang Zhou Suli Liu Dingsheng Wang Zhihui Dai 
National Natural Science Foundation of China(22234005 and 21974070);the Natural Science Foundation of Jiangsu Province(BK20222015);Young Academic Leaders of the Qing Lan Project of Jiangsu Province(SUJIAOSHIHAN[2022]No.29).
The electrochemical processes of oxygen reduction reaction(ORR)and oxygen evolution reaction(OER)play a crucial role in various energy storage and conversion systems.However,the inherently slow kinetics of reversible ...
关键词：Metal-organic framework derivatives Electronic structure Active sites Oxygen reduction reaction Oxygen evolution reaction 
Anion modulate the morphological and electronic structure of NiFe-based electrocatalyst for efficient urea oxidation-assisted water electrolysis
《Journal of Materials Science & Technology》2024年第30期207-214,共8页Duowen Ma Yansong Jia Yang Li Haibin Yang Fengzhi Wang Xinyu Zheng Guining Shao Qi Xiong Zhihao Shen Min Liu Zirui Lou Chaohua Gu 
supported by the National Natural Science Foundation of China(No.22308322);the Science Foundation of Donghai Laboratory(No.DH-2022ZY0010);the R&D Project of State Grid Corporation of China(No.5108-202218280A-2-439-XG).
Renewable energy-driven water electrolysis is considered as an environmentally friendly hydrogen(H2)production technology.Replacing the oxygen evolution reaction(OER)with the urea oxidation reaction(UOR)is a more effe...
关键词：Urea oxidation reaction NiFe-based catalyst Hydrogen evolution Morphological and electronic structure Active sites 
Electronic structure and geometric construction modulation of carbon-based single/dual atom catalysts for electrocatalysis
《Energy Reviews》2024年第3期76-91,共16页Shaolong Zhang Jing Huang Li Ma Dong Zhai Bin Wei Hengpan Yang Chuanxin He 
supported by the Guangxi Natural Science Foundation(2022GXNSFBA035469,2021GXNSFAA220062);Program for the National Natural Science Foundation of China(11904412,52162009,22172099,U21A20312);Guangdong Basic and Applied Basic Research Foundation(2023A1515012776,2022B1515120084).
Both carbon-based single atom catalysts(SACs)and dual atom catalysts(DACs)have garnered significant attention in the field of electrochemical reactions because of the impressive attributes,including exceptional cataly...
关键词：Electronic structure Geometric construction Single atom catalysts Dual atom catalysts MODULATION 
Negative differential resistance effects induced by protonation in naphthalocyanine molecular junctions
《分子科学学报》2024年第4期358-362,共5页CHEN Yiming ZHAO Wanzhu ZHANG Baiyang WU Kangle BIAN Jiangyu CHANG Yingfei 
supported by the Postgraduate Inovation Programme of Changchun Wormal University(YJSCX202424);the Science and Technology Project of Jilin Provincial Education Department(JJKH20220828KJ);the Natural Science Foundation of Changchun Normal University(2020-005).
The electronic and transport characteristics of protonated derivatives of naphthalocyanine(Nc)were investigated using density functional theory and non-equilibrium Green's functions.The results indicate that the proto...
关键词：protonation reaction electronic structure transport property NAPHTHALOCYANINE negative differential resistance effect 
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