DENSITY_FUNCTIONAL_THEORY

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Transition Metal Carbonitride MXenes Anchored with Pt Sub-Nanometer Clusters to Achieve High-Performance Hydrogen Evolution Reaction at All pH Range
《Nano-Micro Letters》2025年第5期525-539,共15页Zhihao Lei Sajjad Ali CI Sathish MuhammadIbrar Ahmed Jiangtao Qu Rongkun Zheng Shibo Xi Xiaojiang Yu MBHBreese Chao Liu Jizhen Zhang Shuai Qi Xinwei Guan Vibin Perumalsamy Mohammed Fawaz Jae-Hun Yang Mohamed Bououdina Kazunari Domen Ajayan Vinu Liang Qiao Jiabao Yi 
the final support of ARC DP220103045;the startup support of KFUPM;Prince Sultan University for their support。
Transition metal carbides,known as MXenes,particularly Ti_(3)C_(2)T_(x),have been extensively explored as promising materials for electrochemical reactions.However,transition metal carbonitride MXenes with high nitrog...
关键词：MXene Hydrogen evolution reaction Single atom Two-dimensional nanosheets Density functional theory 
Density functional theory studies of Pt-based catalysts for CO oxidation
《Science China(Technological Sciences)》2025年第3期54-71,共18页Xue LI Yang ZOU Yongqi ZHAO Xiaolong LIU Tingyu ZHU 
supported by the National Natural Science Foundation of China(Grant Nos.52322004,52170118);the China Postdoctoral Science Foundation(Grant No.2024M763296)。
CO is highly toxic and seriously harmful to human health,so it is meaningful to control CO emissions,especially from industrial plants.Catalytic oxidation is regarded to be an effective method for CO removal,in which ...
关键词：PLATINUM catalytic oxidation carbon monoxide density functional theory 
Theoretical Study of the Spectroscopic Properties of a Series of Makaluvamines in the Ultra-Violet Visible Range Using DFT (B3LYP) and TD-DFT Methods
《Spectral Analysis Review》2025年第1期1-15,共15页Atse Adepo Jacques Diomande Sékou Alao Latifatou Laye Kone Soleymane 
This work was carried out with the aim of contributing to the treatment of cancer. Cancer is one of the most common causes of death. It constitutes a public health problem. Photodynamic therapy (PDT) is one treatment ...
关键词：Cancer Makaluvamines Density Functional Theory Time-Dependent Density Functional Theory PHOTOSENSITIZER Absorption 
Exploring superconductivity in dynamically stable carbon-boron clathrates trapping molecular hydrogen
《Chinese Physics B》2025年第3期131-140,共10页Akinwumi Akinpelu Mangladeep Bhullar Timothy A.Strobel Yansun Yao 
supported by Carnegie Canada and Natural Sciences and Engineering Research Council of Canada(NSERC);support from the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences,under Award No.DESC0020683。
The recent discovery of type-Ⅶboron-carbon clathrates with calculated superconducting transition temperatures approaching~100 K has sparked interest in exploring new conventional superconductors that may be stabilize...
关键词：SUPERCONDUCTIVITY electronic structure density functional theory molecular dynamics 
Insights to unusual antiferromagnetic behavior and exchange coupling interactions in Mn_(23)C_(6)
《Chinese Physics B》2025年第3期152-159,共8页Ze-Kun Yu Chao Zhou Kuo Bao Zhao-Qing Wang En-Xuan Li Jin-Ming Zhu Yuan Qin Yu-Han Meng Pin-Wen Zhu Qiang Tao Tian Cui 
We report the structural,mechanical and electromagnetic properties of the intermetallic compound Mn_(23)C_(6).The bulk Mn_(23)C_(6)sample was synthesized using high temperature high pressure quenching method(HTHPQM),a...
关键词：intermetallic compound(IMC) MAGNETISM high temperature high pressure(HTHP) density functional theory(DFT) 
Modulation of the octahedral structure and potential superconductivity of La_(3)Ni_(2)O_(7)through strain engineering
《Science China(Physics,Mechanics & Astronomy)》2025年第3期145-152,共8页Zihao Huo Zhihui Luo Peng Zhang Aiqin Yang Zhengtao Liu Xiangru Tao Zihan Zhang Shumin Guo Qiwen Jiang Wenxuan Chen Dao-Xin Yao Defang Duan Tian Cui 
supported by the National Key R&D Program of China(Grant Nos.2022YFA1402304,and 2022YFA1402802);the National Natural Science Foundation of China(Grant Nos.12122405,52072188,12274169,12494591,and 92165204);the Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004);the Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(Grant No.2022B1212010008);the Fundamental Research Funds for the Central Universities(Grant Nos.xzy022023011,and xhj03202101404);the Research Center for Magnetoelectric Physics of Guangdong Province(Grant No.2024B0303390001);the Guangdong Provincial Quantum Science Strategic Initiative(Grant No.GDXZ2401010)。
The recent transport measurements of La_(3)Ni_(2)O_(7)uncovered a“right-triangle”shape of the superconducting dome in the pressure-temperature(P-T)phase diagram.Motivated by this,we perform theoretical first-princip...
关键词：nickelate superconductors density functional theory strong correlated systems strain engineering 
Enhancing the Corrosion Resistance of FeNiCoCrW_(0.2)Al_(0.1) High‑Entropy Alloy in 3.5 wt%NaCl Solution by Bilayer Passivation
《Acta Metallurgica Sinica(English Letters)》2025年第3期407-418,共12页Jingxiang Xu Yuyan Yang Ruiyang Huang Xinwei Yuan Huakang Bian Zhenhua Chu Yang Wang Yanhua Lei 
supported by the Natural Science Foundation of Shanghai(No.20ZR1424000);the National Natural Science Foundation of China(No.52305214);the Sichuan Science and Technology Program(No.2023YFSY0004).
The strong corrosion resistance and corrosion behavior of the FeNiCoCrW_(0.2)Al_(0.1) high-entropy alloy in 3.5 wt%NaCl solution was investigated.In order to explain the Cl−induced degradation of diferent metal oxides...
关键词：High-entropy alloys Passivation films Corrosion Density functional theory 
Improved oxygen electrocatalysis at Fe N_(4)and Co N_(4)sites via construction of axial coordination
《Chinese Chemical Letters》2025年第2期454-459,共6页Ze Zhang Lei Yang Jin-Ru Liu Hao Hu Jian-Li Mi Chao Su Bei-Bei Xiao Zhi-Min Ao 
financial support from the National Natural Science Foundation of China(Nos.21503097,52130101,51701152,21806023,and 51702345);Postgraduate Research&Practice Innovation Program of Jiangsu Province(No.KYCX23_3905)。
The quest for efficient and durable catalysts using abundant resources has garnered significant interest in the field of bifunctional oxygen electrocatalysis.In this contribution,we have designed a FeN_(4)or CoN_(4)em...
关键词：Oxygen electrocatalysis Thermodynamic analysis Density functional theory Machine learning 
CO_(2) adsorption and activation on p-block catalyst Ga_(2)O_(3)
《Science China Materials》2025年第2期590-596,共7页Zhizhuang Liu Xiaoxu Kuang Baowen Li Chenghua Sun Rong Tu Song Zhang 
supported by the Key Research and Development Program of Hubei Province(2023BAB032);the Chaozhou Ceramic Industry Talent Revitalization Plan-Talent Support Project for Basic Research Platform of Ceramic Material Application;the Self-Innovation Research Funding Project of Hanjiang Laboratory(HJL2023001);the Hubei Provincial Natural Science Foundation of China(2023AFB1000)。
The fixation and conversion of CO_(2)frommedium-and high-temperature industrial exhaust gases arescientifically important and challenging tasks owing to theharsh conditions required.Ga_(2)O_(3),a stable p-block compou...
关键词：p-block catalyst gallium oxide carbon dioxide density functional theory synergetic mechanism 
Valence electron matching law for MXene-based single-atom catalysts
《Journal of Energy Chemistry》2025年第2期641-650,I0013,共11页Pei Song Yuhang Zhou Zishan Luo Hang Zhang Xi Sun Sen Lu Zepeng Jia Hong Cui Weizhi Tian Rong Feng Lingxia Jin Hongkuan Yuan 
funded by the National Natural Science Foundation of China(61701288,51706128);the Natural Science Basic Research Program of Shaanxi Province(2021JM-485);the Key Scientific Research Project of Shaanxi Provincial Education Department(20JS019);the High-level Achievement Cultivation Project of Collaborative Innovation Center for Comprehensive Development of Qinba Biological Resources(QBXT-17-8);the Postgraduate Innovation Project of Shaanxi University of Technology(SLGYCX2410).
Single-atom catalysts(SACs)have attracted considerable interest in the fields of energy and environmental science due to their adjustable catalytic activity.In this study,we investigated the matching of valence electr...
关键词：Density functional theory Nitrogen reduction reaction Sure independence screening and sparsifying operator Valence electron matching law 
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