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Electronic structure and carrier mobility of BSb nanotubes: 《Chinese Physics B》2025年第3期183-188,共6页Lantian Xue Chennan Song Miaomiao Jian Qiang Xu Yuhao Fu Pengyue Gao Yu Xie; Project supported by the National Key R&D Program of China(Grant Nos.2022YFA1402503,2023YFA1406200,2023YFB3003001);the National Natural Science Foundation of China(Grant Nos.12074138 and 12047530);the Interdisciplinary Integration and Innovation Project of JLU;Fundamental Research Funds for the Central Universities;the Program for JLU Science and Technology Innovative Research Team(JLUSTIRT)。; High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors,single-charge detection,and memory devices.Here we systematically investigated the electronic properti...; 关键词：ab initio calculations NANOTUBES electronic structure carrier mobility

Cu-doped Pd_(7)Te_(3)nanowires for methanol oxidation under alkaline condition: 《Rare Metals》2025年第1期349-357,共9页Meng-Qian Li Ze-Qun Han Jun-Cheng Zhu Dong-Po He Qing Hu Wen-Ya Fan Qin-Yuan Hu Xing-Chen Jiao Qing-Xia Chen; supported by the National Natural Science Foundation of China(Nos.22275178 and 22005285);the Fundamental Research Funds for the Central Universities(Nos.JUSRP123013 and JUSRP123015);performed on Hefei advanced computing center;Supercomputing USTC and National Supercomputing Center in Shenzhen are acknowledged for computational support.; Highly active and robust electrocatalysts for methanol oxidation reaction(MOR)are of great significance to the commercial availability of alkaline direct methanol fuel cells(ADMFC).Pd-based nanostructures have receive...; 关键词：Cu doping Pd_(7)Te_(3)NWs Methanol oxidation reaction CO desorption Electronic structure

General theory for designing phonon transport in alloyed/doped materials: 《Science China(Physics,Mechanics & Astronomy)》2024年第12期133-140,共8页Chenhan Liu Chao Wu Wei Liu Yunshan Zhao Gang Zhang Hongmin Yang Yunfei Chen; supported by the National Natural Science Foundation of China(Grant No.52206092);the Natural Science Foundation of Jiangsu Province(Grant No.BK20210565);the Department of Science and Technology of Jiangsu Province(Grant No.BK20220032);funded by Nanjing Science and Technology Innovation Project for Overseas Students;“Shuangchuang”Doctor program of Jiangsu Province(Grant No.JSSCBS20210315);supported by the Big Data Computing Center of Southeast University;the Scientific Computing Center of Nanjing Normal University。; Alloying/doping is a widely used technique for improving the electrical,mechanical,and optical properties of materials.However,this technology induces significant distortions in the lattice structure,mass distribution...; 关键词：phonon transport alloyed/doped materials crystal symmetry lattice contraction electronic structure

First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB_(2)(0001) Nucleation Interface: 《Acta Metallurgica Sinica(English Letters)》2024年第10期1752-1766,共15页Bo Li Yonghua Duan Mengnie Li Lishi Ma Shanju Zheng Mingjun Peng; supported by the Innovation Team Cultivation Project of Yunnan Province under Grant No.202005AE160016;the Key Research&Development Program of Yunnan Province under Grant No.202103AA080017.; In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the ...; 关键词：Mg AlB2 FIRST-PRINCIPLES INTERFACE Adhesion strength Surface energy

Modified electronic structure and enhanced hydroxyl adsorption make quaternary Pt-based nanosheets efficient anode electrocatalysts for formic acid-/alcohol-air fuel cells被引量：1: 《Journal of Energy Chemistry》2024年第5期142-150,共9页Fengling Zhao Qiang Yuan Siyang Nie Liang Wu Xun Wang; supported by the National Natural Science Foundation of China(21571038,22035004);the Education Department of Guizhou Province(2021312);the Foundation of Guizhou Province(2019-5666);the National Key R&D Program of China(2017YFA0700101);the State Key Laboratory of Physical Chemistry of Solid Surfaces(Xiamen University,202009)。; Surface/interface engineering of a multimetallic nanostructure with diverse electrocatalytic properties for direct liquid fuel cells is desirable yet challenging.Herein,using visible light,a class of quaternary Pt_(1)...; 关键词：Pt-based nanosheets Modifiedelectronic structure Enhanced hydroxyl adsorption Formicacidand alcohol oxidation Direct liquid fuel cells

Effect of solute Ce,Mn,and Si on mechanical properties of silicon steel:insights from DFT calculations: 《Journal of Iron and Steel Research International》2024年第3期700-709,共10页Xiang-jun Liu Ji-chun Yang Hui-ping Ren Xiao-bin Jia Ming-yi Zhang Chang-qiao Yang; supported by National Natural Science Foundation of China(No.52204364);China Postdoctoral Science Foundation(No.2021MD703850);Central Guidance on Local Science and Technology Development Fund Projects of Inner Mongolia Autonomous Region(No.2022ZY0090);Basic Scientific Research Business Expenses of Colleges and Universities in Inner Mongolia Autonomous Region(2023QNJS011).; The influence of solute Ce,Mn,and Si on the mechanical properties of silicon steel was investigated by first-principles calculation.Ce,Mn,and Si can all be solubilized in Fe matrix.Ce significantly reduces the incompr...; 关键词：Silicon steel Rare earth First-principles calculation Elastic modulus Electronic structure

A First-principles Study on the Adhesion Strength,Interfacial Stability,and Electronic Properties of Mg/Mg_(2)Y Interface: 《Acta Metallurgica Sinica(English Letters)》2024年第3期537-550,共14页Yunxuan Zhou Wenjun Tian Quan Dong Hailian Wang Jun Tan Xianhua Chen Kaihong Zheng Fusheng Pan; supported by the National Natural Science Foundation of China (No.52225101);the Central Universities of China (2021CDJQY-040);the Guangdong Major Project of Basic and Applied Basic Research (2020B0301030006);the Independent Research Project of State Key Laboratory of Mechanical Transmissions (SKLMT-ZZKT-2022Z01,SKLMT-ZZKT-2022M12);the Chongqing Special Project of Science and Technology Innovation of China (cstc2021yszx-jcyj0007).; The interfacial microstructures and configurations directly affect the comprehensive properties of the composites,but their interfacial adhesion mechanism is complicated to expound by experimental methods.In this work...; 关键词：Mg/Mg_(2)Y interface Interface stability Work of adhesion Electronic structure First-principles calculations

Regulating the intrinsic electronic structure of carbon nanofibers with high-spin state Ni for sodium storage with high-power density: 《Journal of Materials Science & Technology》2024年第4期16-23,共8页Zhijia Zhang Gang Xie Yuefang Chen Yanhao Wei Mengmeng Zhang Shulei Chou Yunxiao Wang Yifang Zhang Yong Jiang; supported by the National Natural Science Foundation of China(Nos.52271011,52102291).; Carbon nanofibers(CNFs)with high specific surface area show great potential for sodium storage as a hard carbon material.Herein,CNFs anchored with Ni nanoparticles(CNFs/Ni)were prepared through chemical vapor depositi...; 关键词：Carbon nanofibers Ni nanoparticles High-spin state Sodium-ion batteries Anode materials Density functional theory calculation

Tuning electronic structure of Pt to enhance ethanol electrooxidation performance of SnO_(2) patched ultrathin PtRhNi nanowires被引量：1: 《Rare Metals》2023年第11期3614-3621,共8页Xiao-Kun Fan Wen Chen Yun-Hua Zhu Wen-Hui Wang; financially supported by the National Natural Science Foundation of China (Nos.51772142 and22106121);Guangdong Science and Technology Department (No.2016ZT06C279)。; Developing highly active and stable Pt-based nanocatalysts towards the ethanol oxidation reaction(EOR)is still a challenge for the commercialization of direct ethanol fuel cells.Herein,SnO_(2) patched ultrathin PtRhM(...; 关键词：NANOWIRES electronic structure

纳米结构和能带工程提高Bi-Sb-Te合金的热电性能被引量：1: 《Science China Materials》2023年第10期3991-4000,共10页王宇杨星冯晶葛振华; supported by the National Natural Science Foundation of China(52162029);Yunnan Provincial Natural Science Key Fund(202101AS070015);the National Key R&D Program of China(2022YFF0503804);the Outstanding Youth Fund of Yunnan Province(202201AV070005)。; 碲化铋由于其优异的性能,已成为商业上广泛使用的热电材料.然而,通过熔化方法获得的p型Bi-Sb-Te热电材料的性能仍有进一步改进的空间.在这项工作中,CsBr化合物被用来提高Bi_(0.42)Sb_(1.58)Te_(3)(BST)材料的热电性能.采用熔化法和放电...; 关键词：p-type bismuth telluride electronic structure modification thermoelectric performance energy filtering effect

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