基于高通量计算的(III-V)1−x(II-VI)x型光解水制氢材料的筛选及性能调控

21771182
2017
B0307.化学反应机制
马祖驹
面上项目
教授
安徽工业大学
63万元
机理研究;光解水;光催化;密度泛函理论;第一性原理计算
2018-01-01到2021-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Structural Modulation from Cu3PS4 to Cu5Zn0.5P2S8: Single-Site Aliovalent-Substitution-Driven Second-Harmonic-Generation Enhancement 期刊论文 Song Bang-Jun;Ma Zuju;Li Bingxuan;Wu Xin-Tao;Lin Hua;Zhu Qi-Long
2 Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer 期刊论文 Ma Zuju;Cui Zhitao;Xiao Chengwei;Dai Wen;Lv Yaohui;Li Qiaohong;Sa Rongjian
3 Synergistic Effect of Doping and Compositing on Photocatalytic Efficiency: A Case Study of La2Ti2O7 期刊论文 Ma Zuju;Li Yangwen;Lv Yaohui;Sa Rongjian;Li Qiaohong;Wu Kechen
4 Ba2Ge2Te5: a ternary NLO-active telluride with unusual one-dimensional helical chains and giant second harmonic-generation tensors 期刊论文 Ran Mao-Yin;Ma Zuju;Wu Xin-Tao;Lin Hua;Zhu Qi-Long
5 Sn2Ga2S5: A Polar Semiconductor with Exceptional Infrared Nonlinear Optical Properties Originating from the Combined Effect of Mixed Asymmetric Building Motifs 期刊论文 Li Meng-Yue;Li Bingxuan;Lin Hua;Ma Zuju;Wu Li-Ming;Wu Xin-Tao;Zhu Qi-Long
6 A Lead Mixed Halide with Three Different Coordinated Anions and Strong Second-Harmonic Generation Response 期刊论文 Shui Qirui;Fu Ruibiao;Zhou Ziqi;Ma Zuju;Tang Hongxin;Wu Xintao
7 Enhancing hydrogen evolution of MoS(2)basal planes by combining single-boron catalyst and compressive strain 期刊论文 Cui Zhitao;Du Wei;Xiao Chengwei;Li Qiaohong;Sa Rongjian;Sun Chenghua;Ma Zuju
8 Novel Porous Boron Nitride Nanosheet with Carbon Doping: Potential Metal-Free Photocatalyst for Visible-Light-Driven Overall Water Splitting 期刊论文 Wan Qiang;Wei Fenfei;Ma Zuju;Anpo Masakazu;Lin Sen
9 Centric-to-acentric structure transformation induced by a stereochemically active lone pair: a new insight for design of IR nonlinear optical materials 期刊论文 Lin Hua;Li Yan-Yan;Li Meng-Yue;Ma Zuju;Wu Li-Ming;Wu Xin-Tao;Zhu Qi-Long
10 Cs3Pb2(CH3COO)(2)X-5 (X=I, Br): Halides with Strong Second-Harmonic Generation Response Induced by Acetate Groups 期刊论文 Shui Qi-Rui;Tang Hong-Xin;Fu Rui-Biao;Fang Yuan-Bin;Ma Zu-Ju;Wu Xin-Tao
11 Inorganic photovoltaic cells based on BiFeO3: spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance 期刊论文 He Chao;Liu Guocai;Zhao Huiyan;Zhao Kun;Ma Zuju;An Xingtao
12 Titanium Iodates with a Second-Harmonic-Generation Response 期刊论文 Fang Yuan-Bin;Fu Rui-Biao;Tang Hong-Xin;Shui Qi-Rui;Ma Zu-Ju;Wu Xin-Tao
13 KCs2[Pb2Br5(HCOO)(2)]: A Polar 3D Lead-Bromide Framework Exhibiting Strong Second-Harmonic Generation Response 期刊论文 Zhou Zi-Qi;Shui Qi-Rui;Fu Rui-Biao;Fang Yuan-Bin;Ma Zu-Ju;Wu Xin-Tao
14 A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif 期刊论文 Tang Hong-Xin;Fu Rui-Biao;Ma Zu-Ju;Wu Xin-Tao
15 The effect of organic cation doping on the stability and optoelectronic properties of alpha-CsPbI3 期刊论文 Sa Rongjian;Ma Zuju;Wang Jiong;Liu Diwen
16 Partial Isovalent Anion Substitution to Access Remarkable Second-Harmonic Generation Response: A Generic and Effective Strategy for Design of Infrared Nonlinear Optical Materials 期刊论文 Ran Mao-Yin;Ma Zuju;Chen Hong;Li Bingxuan;Wu Xin-Tao;Lin Hua;Zhu Qi-Long
17 Zn(NH3)CO3: a “three-in-one” UV nonlinear optical crystal built by a polar molecule bonding strategy 期刊论文 Tang Hong-Xin;Shui Qi-Rui;Fu Rui-Biao;Zhou Zi-Qi;Bao Wen-Xiu;Ma Zu-Ju;Wu Xin-Tao
18 Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer 期刊论文 Xiao Chengwei;Sa Rongjian;Cui Zhitao;Gao Shuaishuai;Du Wei;Sun Xueqin;Zhang Xintao;Li Qiaohong;Ma Zuju
19 High-throughput screening of transition metal single-atom catalyst anchored on Janus MoSSe basal plane for hydrogen evolution reaction 期刊论文 Xiao Chengwei;Sa Rongjian;Ma Zuju;Cui Zhitao;Du Wei;Sun Xueqin;Li qiaohong;Deng Hailiang
20 HgCuPS4: An Exceptional Infrared Nonlinear Optical Material with Defect Diamond-like Structure 期刊论文 Li Meng-Yue;Ma Zuju;Li Bingxuan;Wu Xin-Tao;Lin Hua;Zhu Qi-Long
21 MOF derived N-doped carbon coated CoP particle/carbon nanotube composite for efficient oxygen evolution reaction 期刊论文 Wang Xian;Ma Zuju;Chai Lulu;Xu Leqiong;Zhu Ziyi;Hu Yue;Qian Jinjie;Huang Shaoming
22 Two Lead Halides with Strong SHG Response Obtained by the Isovalent Substitutions of Alkali Metal Cation and Halogen Anion 期刊论文 Shui Qirui;Fu Ruibiao;Tang Hongxin;Fang Yuanbin;Ma Zuju;Wu Xintao
23 Adsorption behavior of CO, CO2, H2, H2O, NO, and O2 on pristine and defective 2D monolayer ferromagnetic Fe3GeTe2 期刊论文 Cui Zhitao;Xiao Chengwei;Lv Yaohui;Li Qiaohong;Sa Rongjian;Ma Zuju
24 Three-in-One: Opened Charge-transfer channel, positively shifted oxidation potential, and enhanced visible light response of g-C3N4 photocatalyst through K and S Co-doping 期刊论文 Ma Zuju;Cui Zhitao;Lv Yaohui;Sa Rongjian;Wu Kechen;Li Qiaohong
25 A Niobium Oxyiodate Sulfate with a Strong Second-Harmonic-Generation Response Built by Rational Multi-Component Design 期刊论文 Tang Hong-Xin;Zhang Yu-Xiao;Zhuo Chao;Fu Rui-Biao;Lin Hua;Ma Zu-Ju;Wu Xin-Tao
26 Ternary Mixed-Metal Cd4GeS6: Remarkable Nonlinear-Optical Properties Based on a Tetrahedral-Stacking Framework 期刊论文 Li Meng-Yue;Li Bing-Xuan;Lin Hua;Shi Yong-Fang;Ma Zuju;Wu Li-Ming;Wu Xin-Tao;Zhu Qi-Long
27 The effect of divalent europium doping on stability and electronic properties of CH3NH3PbI3: a theoretical investigation 期刊论文 Liu Diwen;Sa Rongjian;Ma Zuju
28 [(Ba19C14)(Ga6Si12O42S8)]: a Two-Dimensional Wide-Band-Gap Layered Oxysulfide with Mixed-Anion Chemical Bonding and Photocurrent Response 期刊论文 Shi Yong-Fang;Li Xiao-Fang;Zhang Yu-Xiao;Lin Hua;Ma Zuju;Wu Li-Ming;Wu Xin-Tao;Zhu Qi-Long
29 Cadmium Hydroxide: A Missing Non-Noble Metal Hydroxide Electrocatalyst for the Oxygen Evolution Reaction 期刊论文 Chen Xiang;Wang Haonan;Meng Ruru;Xia Bin;Ma Zuju
30 A(x)Ce(9)(IO3)(36) (A = K, La): the effects of a change in the intermediate valence on the second-harmonic generation response 期刊论文 Tang Hong-Xin;Zhuo Chao;Zhang Yu-Xiao;Shui Qi-Rui;Fu Rui-Biao;Ma Zu-Ju;Wu Xin-Tao
31 Impressive second harmonic generation response in a novel phase- matchable NLO- active MOF derived from achiral precursors 期刊论文 Zhang Yu-Xiao;Li Bing-Xuan;Lin Hua;Ma Zuju;Wu Xin-Tao;Zhu Qi-Long
32 Theoretical screening of group IIIA-VIIA elements doping to promote hydrogen evolution of MoS2 basal plane 期刊论文 Cui Zhitao;Sa Rongjian;Du Wei;Xiao Chengwei;Li Qiaohong;Ma Zuju
33 Defective Fe3GeTe2 monolayer as a promising electrocatalyst for spontaneous nitrogen reduction reaction 期刊论文 Ma Zuju;Xiao Chengwei;Cui Zhitao;Du Wei;Li Qiaohong;Sa Rongjian;Sun Chenghua
34 M2As2Q5 (M = Ba, Pb; Q = S, Se): a source of infrared nonlinear optical materials with excellent overall performance activated by multiple discrete arsenate anions 期刊论文 Chen Man-Man;Ma Zuju;Li Bing-Xuan;Wei Wen-Bo;Wu Xin-Tao;Lin Hua;Zhu Qi-Long
35 Synthesis of 3D heterostructure Co-doped Fe2P electrocatalyst for overall seawater electrolysis 期刊论文 Wang Shaohua;Yang Ping;Sun Xiangfei;Xing Honglong;Hu Jun;Chen Ping;Cui Zhitao;Zhu Wenkun;Ma Zuju
36 TM3 (TM = V, Fe, Mo, W) single-cluster catalyst confined on porous BN for electrocatalytic nitrogen reduction 期刊论文 Gao Shuaishuai;Ma Zuju;Xiao Chengwei;Cui Zhitao;Du Wei;Sun Xueqin;Li Qiaohong;Sa Rongjian;Sun Chenghua
37 Combined experimental and theoretical investigations of Ba3GaS4I: interesting structure transformation originated from the halogen substitution 期刊论文 Li Meng-Yue;Zhang Yu-Xiao;Lin Hua;Ma Zu-Ju;Wu Xin-Tao;Zhu Qi-Long
38 The effect of the A-site cation on the stability and physical properties of vacancy-ordered double perovskites A2PtI6 (A = Tl, K, Rb, and Cs) 期刊论文 Sa Rongjian;Luo Benlong;Ma Zuju;Liu Diwen
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