ELECTRIDES

作品数：10被引量：4H指数：1
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Single-atom catalysts supported on graphene/electride heterostructures for the enhanced sulfur reduction reaction in lithium-sulfur batteries
《Journal of Energy Chemistry》2024年第10期738-746,I0015,共10页Siyun Qi Chuanchuan Li Gang Chen Mingwen Zhao 
financially supported by the National Natural Science Foundation of China (No.22209196 and 12247167);Shandong Province through the Taishan Scholar Program;the Technological Innovation Project (MSTIP) (No.2019JZZY010209)。
Single-atom catalysts(SACs)hold great promise in addressing the sluggish kinetics of the sulfur reduction reaction(SRR)in lithium-sulfur(Li-S)batteries for their unique catalytic activity and maximum atom efficiency.W...
关键词：ELECTRIDES DFT calculations Kinetics Universal descriptors Charge transfers 
Strong electron correlation-induced Mott-insulating electrides of Ae_(5)X_(3)(Ae=Ca,Sr,and Ba;X=As and Sb)
《Matter and Radiation at Extremes》2024年第3期74-82,共9页Ya Xu Lu Zheng Yunkun Zhang Zhuangfei Zhang QianQian Wang Yuewen Zhang Liangchao Chen Chao Fang Biao Wan Huiyang Gou 
This work was supported by the National Natural Science Foundation of China(Grant Nos.12204419 and 12074013)。
The presence of interstitial electrons in electrides endows them with interesting attributes,such as low work function,high carrier concentration,and unique magnetic properties.Thorough knowledge and understanding of ...
关键词：INTERMETALLIC FILLED occupied 
Stoner instability-mediated large magnetoelectric effects in 2D stacking electrides
《npj Computational Materials》2024年第1期2717-2723,共7页Zhigang Gui Haiyan Zhu Zhe Wang M.Umar Farooq Laurent Bellaiche Li Huang 
supported by the Ministry of Science and Technology of the People’s Republic of China(no.2022YFA1402903);the National Natural Science Foundation of China under Grant No.12004160 and 12374059;Z.G.also acknowledges the financial support from Shenzhen Science and Technology Program(Grant No.KQTD20190929173815000);Guangdong Innovative and Entrepreneurial Research Team Program(Grant No.2019ZT08C044);Part of this work was supported by the Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area(Guangdong)and the Open Project of Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices,No.2022B1212010008;L.B.acknowledges support from the Vannevar Bush Faculty Fellowship(VBFF,Grant No.N00014-20-1-2834)from the Department of Defense;Computational time was supported by the Center for Computational Science and Engineering of Southern University of Science and Technology and the Major Science and Technology Infrastructure Project of Material Genome Big-science Facilities Platform supported by Municipal Development and Reform Commission of Shenzhen.
Strong magnetoelectric effects in single-phase two-dimensional(2D)materials are extremely rare in nature.Here by first-principles calculations,we find a strong magnetoelectric coupling in polar stacking bilayer Hf_(2)...
关键词：STACKING MAGNETO RARE 
Breaking the scaling relations for efficient N_(2)-to-NH_(3) conversion by a bowl active site design:Insight from LaRuSi and isostructural electrides被引量：1
《Chinese Journal of Catalysis》2022年第8期2183-2192,共10页Ya-Fei Jiang Jin-Cheng Liu Cong-Qiao Xu Jun Li Hai Xiao 
国家自然科学基金(22122304,21903047,22033005,22038002);广东省基础与应用基础研究基金联合基金(2020A1515110282);广东省催化化学重点实验室(2020B121201002).
The design of optimal heterogeneous catalysts for N_(2)-to-NH_(3) conversion is often dictated by the scaling relations,which result in a volcano curve that poses a limit on the catalytic performance.Herein,we reveal ...
关键词：N_(2)-to-NH_(3)conversion Scaling relations Heterogeneous catalyst design First-principles calculations 
Prediction of anomalous LA-TA splitting in electrides被引量：2
《Matter and Radiation at Extremes》2021年第3期71-76,共6页Leilei Zhang Hua Y.Geng Q.Wu 
supported by the National Natural Science Foundation of China(Grant No.11672274);the National Natural Science Foundation of China and the China Academy of Engineering Physics(NSAF)(Grant No.U1730248);the Science Challenge Project(Grant No.TZ2016001);the China Academy of Engineering Physics Research Project No.CX2019002.
Electrides are an emerging class of materials with excess electrons localized in interstices and acting as anionic interstitial quasi-atoms(ISQs).The spatial ion–electron separation means that electrides can be treat...
关键词：SPLITTING CORRECTION TRANSVERSE 
Novel Superconducting Electrides in Ca–S System under High Pressures
《Chinese Physics Letters》2021年第3期69-74,共6页Yun-Xian Liu Chao Wang Shuai Han Xin Chen Hai-Rui Sun Xiao-Bing Liu 
Supported by the National Natural Science Foundation of China(Grant Nos.11704220,11804184,11974208 and 11804185);the Shandong Provincial Natural Science Foundation(Grant Nos.ZR2017BA020,ZR2018PA010,ZR2019MA054 and ZR2017BA012)。
Due to their unique structure properties,most of the electrides that possess extra electrons locating in interstitial regions as anions are insulators.Metallic and superconducting electrides are very rare under ambien...
关键词：AMBIENT STABILIZED locating 
High-pressure electrides: From design to synthesis
《Chinese Physics B》2019年第10期50-55,共6页Biao Wan Jingwu Zhang Lailei Wu Huiyang Gou 
Electrides are unique ionic compounds that electrons serve as the anions. Many electrides with fascinating physical and chemical properties have been discovered at ambient condition. Under pressure, electrides are als...
关键词：ELECTRIDES HIGH PRESSURE CALYPSO STRUCTURAL SEARCH 
Enhanced Oxygen Reduction on Graphene via Y5Si3 Electride Substrate:a First-Principles Study被引量：1
《Chinese Journal of Chemical Physics》2018年第5期649-654,735,共7页Jing-jing Lin Hai-feng Lv Xiao-jun Wu 
supported by the National Natural Science Foundation of China (No.21573204 and No.21421063);Ministry of Science and Technology of China (No.2016YFA0200602);Anhui Initiative in Quantum Information Technologies, Fundamental Research Funds for the Central Universities;National Program for Support of Top-notch Young Professional, Chinese Academy of Sciences Interdisciplinary Innovation Team;Super Computer Center of USTC supercomputing center and CAS supercomputing center
Manipulating the chemical reactivity of graphene toward oxygen reduced reduction(ORR)is of particular interest for both fundamental research and practical application in fuel cell.Deposing graphene on selected substra...
关键词：First-principles calculations GRAPHENE Oxygen reduced reduction ELECTRIDES 
Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification被引量：1
《npj Computational Materials》2018年第1期17-25,共9页Biao Wan Yangfan Lu Zewen Xiao Yoshinori Muraba Junghwan Kim Dajian Huang Lailei Wu Huiyang Gou Jingwu Zhang Faming Gao Ho-kwang Mao Hideo Hosono 
This project was supported by the National Natural Science Foundation of China(NSFC)under Grants no.51201148 and U1530402;the Thousand Youth Talents Plan.This work was also supported by MEXT Element Strategy Initiative and ACCEL of the Japan Science and Technology Agency in Japan.H.H.acknowledges MEXT KAKEHI(Grant no.17H06153);Stay of H.G.at Tokyo Tech was supported by WRHI program.Y.F.L.was supported by the JSPS fellowship for young scientists(No.18J00745).
Developing and understanding electron-rich electrides offers a promising opportunity for a variety of electronic and catalytic applications.Using a geometrical identification strategy,here we identify a new class of e...
关键词：YTTRIUM QUASI RATIONAL 
Predicting the structure and stability of titanium oxide electrides
《npj Computational Materials》2018年第1期63-68,共6页Xin Zhong Meiling Xu Lili Yang Xin Qu Lihua Yang Miao Zhang Hanyu Liu Yanming Ma 
The authors acknowledge funding from the National Natural Science Foundation of China under Grant Nos.11704151,11774127,U1530124,61475063,61505067,11504007,and 11534003;the Science Challenge Project,No.TZ2016001;Science Challenge Project,No.TZ2016001;Program for JLU Science and Technology Innovative Research Team(JLUSTIRT);the program for JLU Science and Technology Innovative Research Team,No.201705;The Scientific and Technological Research Project of the“13th Five-Year Plan”of Jilin Provincial Education Department under Grant Nos.JJKH20180772KJ,JJKH20180769KJ,JJKH20180761KJ,and 201648.
The search for new inorganic electrides has attracted significant attention due to their potential applications in transparent conductors,battery electrodes,electron emitters,as well as catalysts for chemical synthesi...
关键词：INORGANIC EXCESS STABILIZATION 
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