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1、
Xiaojun Zhao, Xinwei Niu, Xinyuan Liu, Chongchong Wu, Xinyu Duan, Zhiqi Ma,Yan Xu, Hao Li*, Weijie Yang*. Unraveling the coordination behavior and transformation mechanism of
Cr3+ in Fe–Cr redox flow battery electrolytes,Materials Reports: Energy, 2024, 4(2): 100271. Download |
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2、
Chaoqun Li, Weijie Yang,* Hao Liu, Xinyuan Liu, Xiujing Xing, Zhengyang Gao,Shuai Dong, and Hao Li*. Picturing the Gap Between the Performance and US-DOE's Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation,Angewandte Chemie International Edition, 2024, e202320151. Download |
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3、
Haiyang Li , Xiaoshuo Liu, Haitao Hu, Yu Shang, Jiangyi Tong, Ao Shen, Yuxing Zhou, Baotian Wang, Yufeng Duan*, Weijie Yang*. Selective adsorption characteristics of g-C3N4 for Hg0 and HgCl2: A DFT study and experimental verification,Separation and Purification Technology, 2024, 335 : 12610 Download |
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4、
Wenfeng Fu, Kanghai Yu, Hao Song, Kai Zhang, Weijie Yang*. Design strategy of polyamine for CO2 absorption guided by a novel descriptor of hydrogen bond strength, Fuel, 2024, 359(1) : 130393. Download |
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5、
Weijie Yang*, Liugang Chen, Zhenhe Jia, Binghui Zhou, Yanfeng Liu, Chongchong Wu, Zhengyang Gao*. Design of single-atom catalysts for NO oxidation using OH radicals, Journal of Materials Chemistry A, 2023, 11, 23249-23259. Download |
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6、
Shuai Dong, Hao Liu, Xinyuan Liu, Chaoqun Li, Zhengyang Gao, Bogu Liu, Weijie Yang*, Ying Wu *. Facile dehydrogenation of MgH2 enabled by γ-graphyne based single-atom catalyst, Journal of Energy Storage, 2023, 74 : 109484. Download |
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7、
Weijie Yang*, Zhenhe Jia, Liugang Chen, Binghui Zhou, Di Zhang, Yulan Han, Zhengyang Gao and Hao Li*. Effects of intermetal distance on the electrochemistry-induced surface coverage of M–N–C dual-atom catalysts, Chemical Communications, 2023, 59, 10761. Download |
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8、
Weijie Yang, Zhenhe Jia, Binghui Zhou, Liugang Chen, Xunlei Ding, Long Jiao, Huiling Zheng,Zhengyang Gao,* Qiang Wang,* and Hao Li*. Why Is C−C Coupling in CO2 Reduction Still Difffcult on Dual-Atom Electrocatalysts?, ACS Catalysis, 2023, 13, 9695−9705. Download |
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9、
Weijie Yang, Liugang Chen, Binghui Zhou, Zhenhe Jia, Xiaoshuo Liu, Yanfeng Liu, Hao Li,*and Zhengyang Gao*. NO Oxidation Using H2O2 at a Single-Atom Iron Catalyst, The Journal of Physical Chemistry C, 2023, 127, 13011−13020. Download |
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10、
Shuai Dong, Chaoqun Li, Jinhui Wang, Hao Liu, Zhao Ding, Zhengyang Gao, Weijie Yang*, Wei Lv, Li Wei, Ying Wu*, Hao Li*. The “Burst Effect” of Hydrogen Desorption in MgH2 Dehydrogenation, Journal of Materials Chemistry A, 2022,10 : 22363-22372. Download |
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11、
Weijie Yang, Binghui Zhou, Liugang Chen, Ruiyang Shi, Hao Li, Xiaoshuo Liu*, Zhengyang Gao*. Coordination engineering for single-atom catalysts in bifunctional oxidation NO and mercury, Fuel, 2023, 349 : 128751. Download |
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12、
Zhijian Liu, Jihao Wei, Guikai Zhang*, Dewang Zhang, Jing Zhang, Weijie Yang*, Chongchong Wu, Ian D. Gates. Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere, Journal of Materials Chemistry A, 2023, 11 : 1978-1990. Download |
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13、
Weijie Yang, Zhenhe Jia, Binghui Zhou, Li Wei, Zhengyang Gao, Hao Li. Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity, Communications Chemistry, 2023, 6 (6) . Download |
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14、
Weijie Yang*, Xuelu Chen, Liugang Chen, Yajun Feng, Chongchong Wu, Xunlei Ding, Zhengyang Gao, Yanfeng Liu, Hao Li*. Design of Single-Atom Catalysts for Hg0 Oxidation Using H2O2, The Journal of Physical Chemistry C, 2022, 126 (50) : 21234–21242. Download |
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15、
Weijie Yang, Binghui Zhou, Yongqian Zhang, Jianuo Ren, Chongchong Wu, Ian D. Gates, Yanfeng Liu, Zhengyang Gao*. A novel low-temperature Fe-Fe double-atom catalyst for a “fast SCR” reaction, Molecular Catalysis, 2022, 533 : 112769. Download |
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16、
Weijie Yang, Binghui Zhou, Zhenhe Jia, Chongchong Wu, Li Wei, Zhengyang Gao*, Hao Li*. Coordination Engineering of Single-Atom Iron Catalysts for Oxygen Evolution Reaction, ChemCatChem, 2022, 14 (22) : 202201016. Download |
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17、
Lijun Fang, Zhenxing Li, Chongchong Wu, Shaohui Jiao, Zhengyang Gao, Ian D. Gates, Xunlei Ding, Weijie Yang*. Understanding adsorption mechanisms of mercury over unburned carbon, Fuel, 2023, 333 (1) : 126399. Download |
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18、
Shuai Dong, Jinhui Wang, Chaoqun Li, Hao Liu, Zhengyang Gao, Chongchong Wu, Weijie Yang*. Simultaneous catalytic oxidation mechanism of NO and Hg0 over single-atom iron catalyst, Applied Surface Science, 2023, 609 (30) : 155298. Download |
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19、
Weijie Yang, Yajun Feng, Xuelu Chen, Chongchong Wu, Fei Wang, Zhengyang Gao*, Yanfeng Liu*, Xunlei Ding, Hao Li*. Understanding Trends in the NO Oxidation Activity of Single-Atom Catalysts, Journal of Environmental Chemical Engineering, 2022, 10 (6) : 108744. Download |
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20、
Xiaojun Zhao, Songzhao Duan, Binghui Zhou, Zhengyang Gao, Ian D. Gates, Weijie Yang*. Rapid Hierarchical Screening for Promising Ternary and Quaternary Inorganic Solid-State Electrolytes, The Journal of Physical Chemistry C, 2022, 126 (37) : 15996–16005. Download |
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21、
Ming Lei*, Huixin Ren, Shengxuan Luo, Weijing Yang, Zhengyang Gao*. Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates, Surface Science, 2022, 725 : 122148. Download |
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22、
Shuai Dong, Chaoqun Li, Erfei Lv, Jinhui Wang, Hao Liu, Zhengyang Gao, Wei Xiong*, Zhao Ding, Weijie Yang*, Hao Li*. MgH2/single-atom heterojunctions: effective hydrogen storage materials with facile dehydrogenation, Journal of Materials Chemistry A, 2022,10 : 19839-19851. Download |
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23、
Zhengyang Gao, Yang Bai, Min Wang, Guangyang Mao, Xiaoshuo Liu, Peng Gao, Weijie Yang, Xunlei Ding*, Jianxi Yao. Novel Prediction Model of Band Gap in Organic−Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database, The Journal of Physical Chemistry C, 2022, 126 (31) : 13409–13415. Download |
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24、
Weijie Yang, Xuelu Chen, Yajun Feng, Fei Wang, Zhengyang Gao, Yanfeng Liu*, Xunlei Ding*, Hao Li*. Understanding trends in the mercury oxidation activity of single-atom catalysts, Environmental Science: Nano, 2022, 9 : 2041-2050. Download |
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25、
Yan Chen, Xunlei Ding*, Luona Yang, Yaya Wang, Joseph Israel Gurti, Mengmeng Wang, Wei Li, Xin Wang, Weijie Yang*. Small practical cluster models for perovskites based on the similarity criterion of central location environment and their applications, Physical Chemistry Chemical Physics, 2022, 24 : 14375-14389. Download |
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26、
Kai Ma, Di Zheng, Weijie Yang, Chongchong Wu*, Shuai Dong, Zhengyang Gao, Xiaojun Zhao. A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents, Physical Chemistry Chemical Physics, 2022, 24 : 13156-13170. Download |
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27、
Weijie Yang, Xiaoshuo Liu, Xuelu Chen, Yue Cao, Shaoping Cui, Long Jiao, Chongchong Wu, Chuanmin Chen, Dong Fu, Ian D. Gates, Zhengyang Gao*, Hai-Long Jiang*. A Sulfur-Tolerant MOF-Based Single-Atom Fe Catalyst for Efficient Oxidation of NO and Hg0, Advanced Materials, 2022, 34 (20) : 2110123. Download |
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28、
Xiaoshuo Liu, Yang Bai, Shengyi Chen, Chongchong Wu, Ian D. Gates, Tianfang Huang, Wei Li, Weijie Yang, Zhengyang Gao, Jianxi Yao, Xunlei Ding. A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure, Journal of Molecular Modeling , 2022, 28 (80). Download |
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29、
Weijie Yang, Jiajia Li, Xuelu Chen, Yajun Feng, Chongchong Wu, Ian D. Gates, Zhengyang Gao*, Xunlei Ding*, Jianxi Yao*, Hao Li*. Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential, ChemPhysChem, 2022, 23 (7) : 202100841. Download |
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30、
Li-Li Ling, Weijie Yang, Peng Yan, Min Wang, Hai-Long Jiang*. Light-Assisted CO2 Hydrogenation over Pd3Cu@UiO-66 Promoted by Active Sites in Close Proximity, Angewandte Chemie, 2021, 61 (12) : 16396. Download |
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31、
Shengxuan Luo, Ming Lei*, Huixin Ren, Chaojie Huang, Weijie Yang, Zhengyang Gao*. Density functional theory investigation of As4 adsorption on Ti, V, Cr, Mn-doped graphene, Surface Science, 2022, 720 : 122049. Download |
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32、
Zhengyang Gao, Guangyang Mao, Shengyi Chen, Yang Bai, Peng Gao, Chongchong Wu, Ian D. Gates, Weijie Yang*, Xunlei Ding*, Jianxi Yao. High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations, Physical Chemistry Chemical Physics, 2022, 24 : 3460-3469. Download |
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33、
Quanhui Hou, Xinglin Yang*, Jiaqi Zhang, Weijie Yang, Erfei Lv. Catalytic effect of NiO/C derived from Ni-UMOFNs on the hydrogen storage performance of magnesium hydride, Journal of Alloys and Compounds, 2022, 899 (5) : 163314. Download |
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34、
Long Jiao, Juntong Zhu, Yan Zhang, Weijie Yang, Siyuan Zhou, Aowen Li, Chenfan Xie, Xusheng Zheng, Wu Zhou, Shu-Hong Yu, Hai-Long Jiang*. Non-Bonding Interaction of Neighboring Fe and Ni Single-Atom Pairs on MOF-Derived N‑Doped Carbon for Enhanced CO2 Electroreduction, Journal of the American Chemical Society, 2021, 143 (46) : 19417–19424. Download |
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35、
Chongchong Wu, Weijie Yang, Jacky Jingyi Wang, Hao Li*, Ian D. Gates*. Methane activation on dual-atom catalysts supported on graphene, Chemical Communication, 2021, 57 : 12127. Download |
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36、
Zhao Ding, Weijie Yang*, Kaifu Huo*, Leon Shaw. Thermodynamics and Kinetics Tuning of LiBH4 for Hydrongen Storage, Progreess in Chemistry, 2021, 33 (9) : 1586-1597. Download |
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37、
Luona Yang, Yan Chen, Xin Wang, Jiajun Deng, Wenjie Wang*, Xunlei Ding*, Weijie Yang*, Jianxi Yao*. First-Principles Study on the Stability and Electronic Properties of Dion−Jacobson Halide A′(MA)n−1BnX3n+1 Perovskites, The Journal of Physical Chemistry C, 2021, 125 (43) : 24096–24104. Download |
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38、
Kai Ma, Erfei Lv, Di Zheng, Weichun Cui*, Shuai Dong, Weijie Yang, Zhengyang GaO, Yu Zhou. A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage, Energies, 2021, 14 : 6845. Download |
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39、
Zhengyang Gao, Min Wang, Hanwen Zhang, Shengyi Chen, Chongchong Wu, Ian D. Gates, Weijie Yang**, Xunlei Ding*, Jianxi Yao***. Design of (C3N2H5)(1-x)CsxPbI3 as a novel hybrid perovskite with strong stability and excellent photoelectric performance: A theoretical prediction, Solar Energy Materials & Solar Cells, 2021, 233 : 111401. Download |
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40、
Weijie Yang, Zhengyang Gao*, Xiaoshuo Liu, Chuanzhi Ma, Xunlei Dingb*, Weiping Yan. Directly catalytic reduction of NO without NH3 by single atom iron catalyst: A DFT calculation, Fuel, 2019, 243 (1) : 262–270. Download |
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41、
Hao Li, Shaopeng Xu, Min Wang, Ziheng Chen, Fengfeng Ji, Kewei Cheng, Zhengyang Gao, Zhao Ding, Weijie Yang*. Computational Design of (100) Alloy Surfaces for Hydrogen Evolution Reaction, Journal of Materials Chemistry A, 2020, 8 : 17987-17997. Download |
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42、
Weijie Yang, Jianuo Ren, Jiajia Li, Hanwen Zhang, Kai Ma, Qingwu Wang, Zhengyang Gao*, Chongchong Wu, Ian D. Gates. A novel Fe-Co double-atom catalyst with high low-temperature activity and strong water-resistant for O3 decomposition: A theoretical exploration, Journal of Hazardous Materials, 2022, 421 (5) : 126639. Download |
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43、
Ming Lei*, Yanchao Zhang, Mengyao Wang, Weijing Yang, Zhengyang Gao*. Density functional theory investigation of As4, As2 and AsH3 adsorption on Ti-doped graphene, Chemical Engineering Journal, 2021, 421 (1) : 129747. Download |
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44、
Weijie Yang, Jianuo Ren, Hanwen Zhang, Jiajia Li, Chongchong Wu, Ian D. Gates, Zhengyang Gao*. Single-atom iron as a promising low-temperature catalyst for selective catalytic reduction of NOx with NH3: A theoretical prediction, Fuel, 2021, 302 (15) : 121041. Download |
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45、
Zhengyang Gao, Hanwen Zhang, Guangyang Mao, Jianuo Ren, Ziheng Chen, Chongchong Wu, Ian D. Gates, Weijie Yang*, Xunlei Ding*, Jianxi Yao*. Screening for lead-free inorganic double perovskites with suitable band gaps and high stability using combined machine learning and DFT calculation, Applied Surface Science, 2021, 568 (1) : 150916. Download |
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46、
Zhengyang Gao, Shengyi Chen, Yang Bai, Min Wang, Xiaoshuo Liu, Weijie Yang*, Wei Li, Xunlei Ding*, Jianxi Yao*. A new perspective for evaluating the photoelectric performance of organic–inorganic hybrid perovskites based on the DFT calculations of excited states, Physical Chemistry Chemical Physics, 2021, 23 : 11548-11556. Download |
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47、
Shuai Dong, Erfei Lv, Jinhui Wang, Chaoqun Li, Kai Ma, Zhengyang Gao, Weijie Yang*, Zhao Ding*, Chongchong Wu, Ian D. Gates*. Construction of transition metal-decorated boron doped twin-graphene for hydrogen storage: A theoretical prediction, Fuel, 2021, 304 (15) : 121351. Download |
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48、
Chongchong Wu, Weijie Yang, Jingyi Wang, Ranjani Kannaiyan, Ian D. Gates*. CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study, Fuel, 2021, 305 (1) : 121547. Download |
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49、
Xiaojun Zhao, Peng Wang, Erfei Lv, Chongchong Wu, Kai Ma, Zhengyang Gao, Ian D. Gates, Weijie Yang*. Screening MXenes for novel anode material of lithium-ion batteries with high capacity and stability: A DFT calculation, Applied Surface Science, 2021, 569 (15) : 151050. Download |
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50、
Xing Ma, Hang Liu, Weijie Yang, Guangyang Mao, Lirong Zheng, Hai-Long Jiang*. Modulating Coordination Environment of Single-Atom Catalysts and Their Proximity to Photosensitive Units for Boosting MOF Photocatalysis, Journal of the American Chemical Society, 2021, 143 (31) : 12220–12229. Download |
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51、
Luyan Li, Zhixin Li, Weijie Yang, Yamin Huang, Gang Huang, Qiaoqiao Guan, Yemin Dong, Junling Lu, Shu-Hong Yu, Hai-Long Jiang*. Integration of Pd nanoparticles with engineered pore walls in MOFs for enhanced catalysis, Chem, 2021, 7 (3) : 686-698. Download |
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52、
Yan Zhang, Long Jiao, Weijie Yang, Chenfan Xie, Hai-Long Jiang*. Rational Fabrication of Low-Coordinate Single-Atom Ni Electrocatalysts by MOFs for Highly Selective CO2 Reduction, Angewandet Chemie, 2021, 60 (14) : 7607-7611. Download |
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53、
Yan Zhang, Long Jiao, Weijie Yang, Chenfan Xie, Hai-Long Jiang*. Rational Fabrication of Low-Coordinate Single-Atom Ni Electrocatalysts by MOFs for Highly Selective CO2 Reduction, Angewandet Chemie, 2021, 60 (14) : 7607-7611. Download |
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54、
Runlong Hao*, Zheng Wang, Chen Tang, Zhengyang Gao, Bo Yuan, Weijie Yang*, Yi Zhao*. Reaction Behavior and Cost-Effectiveness of Halogen Radicals in Hg0 Removal: Performance, Kinetics, and Mechanism, ACS EST Engg, 2021, 1 : 66−75. Download |
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55、
Weijie Yang, Hanyu Huang, Xiaoshuo Liu, Jianuo Ren, Kai Ma, Zhuohong Pan, Zhao Ding, Xunlei Ding*, Zhengyang Gao*. Screening the activity of single-atom catalysts for the catalytic oxidation of sulfur dioxide with a kinetic activity model, Chemical Communication, 2020, 56 : 11657-11660. Download |
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56、
Weijie Yang, Shaopeng Xu, Kai Ma, Chongchong Wu, Ian D. Gates**, Xunlei Ding, Weihua Meng***, Zhengyang Gao*. Geometric structures, electronic characteristics, stabilities, catalytic activities, and descriptors of graphene-based single-atom catalysts, Nano Materials Science, 2020, 2 (2) : 120–131. Download |
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57、
Weijie Yang, Linlin Li, Mingliang Zhao, Hanyu Huang, Xunlei Ding*, Chongchong Wu, Ian D. Gates, Zhengyang Gao*. Theoretical prediction of graphene-based single-atom iron as a novel
catalyst for catalytic oxidation of Hg0 by O2, Applied Surface Science, 2020, 508 (1) : 145035. Download |
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58、
Weijie Yang, Hanyu Huang, Xunlei Ding, Zhao Ding**, Chongchong Wu, Ian D. Gates, Zhengyang Gao*. Theoretical study on double-atom catalysts supported with graphene for electroreduction of nitrogen into ammonia, Electrochimica Acta, 2020, 335 (1) : 135667. Download |
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59、
Zhengyang Gao*, Mingliang Zhao, Ge Yan, Hanyu Huang, Weijie Yang*, Xunlei Ding, Chongchong Wu, lan D. Gates. Identifying the active sites of carbonaceous surface for the adsorption of gaseous arsenic trioxide: A theoretical study, Chemical Engineering Journal, 2020, 402 (15) : 125800. Download |
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60、
Dongxiao Chen, Weijie Yang, Long Jiao, Luyan Li, Shu-Hong Yu, Hai-Long Jiang*. Boosting Catalysis of Pd Nanoparticles in MOFs by Pore Wall Engineering: The Roles of Electron Transfer and Adsorption Energy, Advance Materials, 2020, 32 (30) : 2000041. Download |
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61、
Xiaoshuo Liu, Zhengyang Gao*, Hanyu Huang, Ge Yan, Tianfang Huang, Cong Chen, Weijie Yang, Xun-Lei Ding*. Simultaneous catalytic oxidation of nitric oxide and elemental mercury by single-atom Pd/g-C3N4 catalyst: A DFT study, Molecular Catalysis, 2020, 488 : 110901. Download |
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62、
Ge Yan, Zhengyang Gao*, Mingliang Zhao, Kai Ma*, Zhao Ding, Weijie Yang, Xunlei Ding. Mechanism study on CO2 reforming of methane over platinum cluster doped graphene: A DFT calculation, Molecular Catalysis, 2020, 497 : 111205. Download |
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63、
Zhengyang Gao, Shaopeng Xu*, Linlin Li, Ge Yan, Weijie Yang, Chongchong Wu, Ian D. Gates*. On the adsorption of elemental mercury on single-atom TM (TM = V, Cr, Mn, Co) decorated graphene substrates, Applied Surface Science, 2020, 516 (30) : 146037. Download |
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64、
Luyan Li, Weijie Yang, Qihao Yang, Qiaoqiao Guan, Junling Lu, Shu-Hong Yu, Hai-Long Jiang*, Accelerating Chemo- and Regioselective Hydrogenation of Alkynes over Bimetallic Nanoparticles in a Metal−Organic Framework, ACS Catalysis, 2020, 10 (14) : 7753–7762. Download |
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65、
Long Jiao, Weijie Yang, Gang Wan, Rui Zhang, Xusheng Zheng, Hua Zhou, Shu-Hong Yu, Hai-Long Jiang*. Single-Atom Electrocatalysts from Multivariate MOFs for Highly Selective Reduction of CO2 at Low Pressures, Angewandte Chemie International Edition, 2020, 59 (46) : 20589-20595. Download |
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66、
Long Jiao, Rui Zhang, Gang Wan, Weijie Yang, Xin Wan, Hua Zhou, Jianglan Shui, Shu-Hong Yu, Hai-Long Jiang. Nanocasting SiO2 into metal–organic frameworks imparts dual protection to high-loading Fe single-atom electrocatalysts, Nature Communications, 2020, 11 (2831). Download |
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67、
Ge Yan, Zhengyang Gao*, Mingliang Zhao, Weijie Yang*, Xunlei Ding. CO2 hydrogenation to formic acid over platinum cluster doped defective graphene: A DFT study. Applied Surface Science, 2020, 517 (1) : 146200. Download |
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68、
Zhengyang Gao*, Hanyu Huang, Shaopeng Xu, Linlin Li, Ge Yan, Mingliang Zhao, Weijie Yang*, Xiaojun Zhao. Regulating the coordination environment through doping N atoms for single-atom Mn electrocatalyst of N2 reduction with high catalytic activity and selectivity: A theoretical study, Molecular Catalysis,2020, 493 : 111091. Download |
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69、
Ge Yan, Zhengyang Gao*, Mingliang Zhao, Weijie Yang*, Xunlei Ding. A comprehensive exploration of mercury adsorption sites on the carbonaceous surface: A DFT study, Fuel, 2020, 282 (15) : 118781. Download |
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70、
Weijie Yang*, Mingliang Zhao, Xunlei Ding, Kai Ma, Chongchong Wu, Ian D.Gates, Zhengyang Gao*. Effect of coordination environment on the kinetic and thermodynamic stability of single-atom iron catalysts , Physical Chemistry Chemical Physics, 2020. Download |
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71、
Zhijian Liu, Dewang Zhang, Guangya Jin, Weijie Yang*. Catalytic oxidation degradation of formaldehyde on FeN3-graphene surface:A DFT study, Applied Surface Science, 2020, 534 (30) : 147594. Download |
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72、
Zhengyang Gao*, Linlin Li, Hanyu Huang, Shaopeng Xu, Ge Yan, Mingliang Zhao, Zhao Ding. Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study, Applied Surface Science, 2020, 527 (15) : 146939. Download |
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73、
Zhao Ding, Hao Li, Ge Yan, Weijie Yang*, Zhengyang Gao, Wenhui Ma, Leon Shaw. Mechanism of hydrogen storage on Fe3B, Chemical Conmunications, 2020, 56 (91). Download |
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74、
Xiaoshuo Liua, Zhengyang Gao*, Cheng Wang, Mingliang Zhao, Xunlei Ding*, Weijie Yang, Zhao Ding. Hg0 oxidation and SO3, Pb0, PbO, PbCl2 and As2O3 adsorption by graphene based bimetallic catalyst ((Fe,Co)@N-GN): A DFT study, Applied Surface Science, 2019, 496 (1) : 143686. Download |
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75、
Zhengyang Gao, Chuanzhi Ma*, Gang Lv*, Ang Li, Xiang Li, Xiaoshuo Liu, Weijie Yang. Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules, Fuel, 2019, 258 (15) : 116189. Download |
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76、
Zhengyang Gao, Xiaoshuo Liu, Ang Li, Chuanzhi Ma, Xiang Li, Xunlei Ding, Weijie Yang. Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation, Journal of Molecular Modeling, 2019, 25 : 142 Download |
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77、
Zhengyang Gao*, Xiaoshuo Liu*, Ang Li, Xiang Li, Xunlei Ding, Weijie Yang. Bimetallic sites supported on N-doped graphene ((Fe,Co)/N-GN) as a new catalyst for NO oxidation: A theoretical investigation, Molecular Catalysis, 2019, 470 : 56-66. Download |
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78、
Zhengyang Gao*, Ang Li*, Xiang Li, Xiaoshuo Liu*, Chuanzhi Ma, Jianmeng Yang, Weijie Yang, Hao Li. The adsorption and activation of oxygen molecule on nickel clusters doped graphene-based support by DFT, Molecular Catalysis, 2019, 417 : 110547. Download |
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79、
Jinglan Dong, Zhengyang Gao*, Weijie Yang, Ang Li, Xunlei Ding. Adsorption characteristics of Co-anchored different graphene substrates toward O2 and NO molecules,Applied Surface Science, 2019, 480 (30) : 779–791. Download |
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80、
Zhao Ding*, Shaoyuan LI**, Yang Zhou, Zhiqian Chen, Weijie Yang, Wenhui Ma, Leon Shaw. LiBH4 for hydrogen storage - New perspectives, Nano Materials Science, 2020, 2 (2) : 109–119. Download |
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81、
Zhengyang Gao, Ang Li*, Xiaoshuo Liu, Chuanzhi Ma, Xiang Li, Weijie Yang*, Xunlei Ding. Density functional study of the adsorption of NO on Nin (n = 1, 2, 3 and 4) clusters doped functionalized graphene support, Applied Surface Science, 2019, 481 (1) : 940–950. Download |
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82、
Zhengyang Gao*, Ge Yan, Mingliang Zhao, Shaopeng Xu, Linlin Li, Hanyu Huang, Weijie Yang**, Xunlei Ding. Theoretical insights into the stability of perovskite clusters by studying water adsorption on (CH3NH3)4SnI6, Solar Energy Materials and Solar Cells, 2019, 202 : 110126. Download |
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83、
Weijie Yang, Zhengyang Gao*, Xiaoshuo Liu, Xunlei Ding*, Weiping Yan. The adsorption characteristics of As2O3, Pb0,PbO and PbCl2 on single atom iron adsorbent with graphene-based substrates, Chemical Engineering Journal, 2019, 361 (1) : 304–313. Download |
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84、
Rui Zhang,Long Jiao, Weijie Yang, Gang Wand, Hai-Long Jiang*. Single-atom catalysts templated by metal–organic frameworks for electrochemical nitrogen reduction,Journal of Materials Chemistry A, 2019, 7 : 26371. Download |
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85、
Zhengyang Gao,Minghui Li,Yao Sun,Weijie Yang*. Effects of oxygen functional complexes on arsenic adsorption over carbonaceous surface, Journal of Hazardous Materials, 2018, 360 (15) : 436–444. Download |
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86、
Zheng-yang Gao, Wei-jie Yang*, Xun-lei Ding*, Gang Lv, Wei-ping Yan. Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates, Physical Chemistry Chemical Physics, 2018, 436 (1) : 1-9. Download |
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87、
Zhengyang Gao, Weijie Yang*, Xunlei Ding, Gang Lv, Weiping Yan. Support effects in single atom iron catalysts on adsorption characteristics of toxic gases (NO2, NH3, SO3 and H2S), Applied Surface Science, 2018, 436(1) : 585–595. Download |
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88、
Zhengyang Gao, Yao Sun*, Minghui Li, Weijie Yang, Xunlei Ding*. Adsorption sensitivity of Fe decorated different graphene supports toward toxic gas molecules (CO and NO), Applied Surface Science, 2018, 456(31), 351–359. Download |
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89、
Weijie Yang, Zhengyang Gao*, Xiaoshuo Liu, Xiang Li, Xunlei Ding*, Weiping Yan. Single atom iron catalyst with single vacancy graphene-based substrate as a novel catalyst for NO oxidation: A theoretical study, Catalysis Science & Technology, 2018, 16 : 1-11. Download |
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90、
Weijie Yang, Zhengyang Gao, Xunlei Ding, Gang Lv, Weiping Yan*. The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates, Applied Surface Science, 2018, 455 (15) : 940–951. Download |
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91、
Zhengyang Gao, Yi Ding, Weijie Yang, Wentao Han. DFT study of water adsorption on lignite molecule surface, Journal of Molecular Modeling, 2017, 23 (1) : 23-27. Download |
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92、
Zhengyang Gao, Weijie Yang*, Xunlei Ding, Yi Ding,Weiping Yan. Theoretical research on heterogeneous reduction of N2O by char, Applied Thermal Engineering, 2017,126 (5) : 28–36. Download |
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93、
Zhengyang Gao, Weijie Yang. Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces, Journal of Molecular Modeling, 2016, 166 : 22-166. Download |
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94、
Zhengyang Gao, Shaokun Lv, Weijie Yang, Pengfei Yang, Shuo Ji, Xinxin Meng. Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system, Journal of Molecular Modeling, 2015, 21 : 160. Download |