2018~2025年课题组论文

2026.1.1~

独立研究文章：

[1]  Shuxin Kuai, Jingyao Liu, Theoretical study of ligand field modulation in TM@N₂C₂ single-atom catalysts for boosting electrocatalytic nitrogen reduction activity and selectivity, Fuel, 2026, 406, 136929. https://doi.org/10.1016/j.fuel.2025.136929

[2] Shuxin Kuai, Meiyan Wang, Jing-yao Liu, Vacancy–engineered coordination cavities in graphene–supported TM–N_x single–atom catalysts for nitrogen reduction, Electrochimica Acta, 2026, 547, 147885. https://doi.org/10.1016/j.electacta.2025.147885

合作文章：

[1] Qiuju Li, Hao Sun, Qiaoyu Liu, Guang Yang, Yijing Pian, Xiaotain, Li, Zexuan Zheng, Shurong Li, Zhenyu Li, Jingyao Liu, Haibin Chu, Applied Catalysis B: Environment and Energy, 2026, 380, 125773. https://doi.org/10.1016/j.apcatb.2025.125773

2025.1.1~2025.12.31

独立研究文章：

[1] Shuxin Kuai, Haozhe Dong, Meiyan Wang, Jingyao Liu, Single TM−N₄ Anchored on Topological Defective Graphene for Electrocatalytic Nitrogen Reduction: A DFT Study, Catalysts, 2025, 15, 1135. https://doi.org/10.3390/catal15121135

[2] Mingyue Lv, Hui Wang, Jing-yao Liu, Mechanism-Guided Selectivity and Bifunctionality in Glycerol Electrooxidation on Ag-Based Transition-Metal Single-Atom Alloys, ACS Catalysis, 2025, 15, 19017-19029. https://doi.org/10.1021/acscatal.5c05664

[3] Lu Wang, Ying Wang, Kai Li, Zhijian Wu, Jing-yao Liu, Durable MRuO_x direct seawater electrolysis enabled by the synergistic effect between p-block dopant and active Ru, Journal of Materials Chemistry A, 2025, 13, 28997-29006. https://doi.org/10.1039/D5TA02836A

[4] Shuxin Kuai, Bo Li, Jingyao Liu, Strain Engineering of Cu₂O@C₂N for Enhanced Methane-to-Methanol Conversion, Molecules, 2025, 30, 3073. https://doi.org/10.3390/molecules30153073

[5] Zi-shang Mou, Jing-yao Liu, Bifunctional Pt-based alloys for furfural electro-oxidation coupled with green hydrogen production, Journal of Colloid and Interface Science, 2025, 700, 138318. https://doi.org/10.1016/j.jcis.2025.138318

[6] Hao Sun, Jing-yao Liu, A Pulsed Tandem Electrocatalysis Strategy for CO₂ Reduction, Journal of the American Chemical Society, 2025, 147, 17, 14388-14400. https://doi.org/10.1021/jacs.5c00633

[7] Guanru Xing, Shize Liu, Jing-yao Liu, Two-dimensional metal–organic frameworks with dual active sites for electrochemical CO₂ reduction: A computational study, Separation and Purification Technology, 2025, 361, 131275. https://doi.org/10.1016/j.seppur.2024.131275

[8] Mingyue Lv, Hao Sun, Hui Wang, Jing-yao Liu, Descriptor for electro-oxidation of glycerol with high-efficiency bifunctional Cu-N_x single-atom catalysts and coupled with hydrogen evolution/carbon dioxide reduction, Journal of Colloid and Interface Science, 2025, 685, 186-195. https://doi.org/10.1016/j.jcis.2025.01.122

[9] Lu Wang, Ying Wang, Liang Zhou, Jing-yao Liu, Zhijian Wu, The critical effect of different additive interlayer anions on NiFe-LDH for direct seawater splitting: A theoretical study, Journal of Colloid and Interface Science, 2025, 680, 43-52. https://doi.org/10.1016/j.jcis.2024.11.069

[10] Guanru Xing, Shize Liu, Guang-yan Sun, Jing-yao Liu, Modification of metals and ligands in two-dimensional  conjugated metal-organic frameworks for CO₂ electroreduction: A combined density functional theory and machine learning study, Journal of Colloid and Interface Science, 2025, 677, 111-119. https://doi.org/10.1016/j.jcis.2024.08.069

合作文章：

[1] Zhenyu Lei, Hao Sun, Lin Wu, Honglei Sun, Xiaomin Yang, Jingyao Liu, Peng Zhang, Mingjun Jia, Double-confined Fesingle bondCo nanoalloys as efficient and stable catalyst for selective hydrogenation of nitroarenes, Chemical Engineering Journal, 2025, 521, 166787. https://doi.org/10.1016/j.cej.2025.166787

[2] Mengtian Huo, Hao Sun, Zhao Jin, Wei Liu, Liang Yu, Jingyao Liu, Changpeng Liu, Zihao Xing, Yang Yang, Jinfa Chang, Tailoring Octahedron-Tetrahedron Synergism in Spinel Catalysts for Acidic Water Electrolysis, Journal of the American Chemical Society, 2025, 147, 12, 10678-10689. https://doi.org/10.1021/jacs.5c00665

[3] Zhenyu Li, Hao Sun, Qiaoyu Liu, Yijing Pian, Guang Yang, Jing Yu, Zexuan Zheng, Xiyang Wang, Subhajit Jana, Xinyu Bai, Zhuoyuan Ma, Xiaoxin Zou, Jingyao Liu, Haibin Chu, Yimin A. Wu, Regulating d-p Band Center Distance at Metallene-Derived BOx-NiOOH to Unlock Lattice Oxygen for High-Efficient Glycerol Electrooxidation Coupled Hydrogen Evolution, Applied Catalysis B: Environment and Energy, 2025, 374, 125368. https://doi.org/10.1016/j.apcatb.2025.125368

[4] Xin Zhang, Hao Sun, Hai-Yan Zheng, Zhan Shi, Jian-Rong Zeng, Jiang-yao Liu, Chun-Yi Sun, Zhong-MinSu, Chemical Science, 2025, 16, 18372. https://doi.org/10.1039/D5SC04375A

2024.1.1~2024.12.31

独立研究文章:

[1] Hao Sun, Jing-yao Liu, Advancing CO₂RR with O‑Coordinated Single-Atom Nanozymes: DFT and Machine Learning Exploration, ACS Catalysis 2024, 14, 14021-14030. https://doi.org/10.1021/acscatal.4c02799

[2] Yuwang Sun, Lei Liu, Jing-yao Liu, Theoretical study on the electrochemical CO₂ reduction performance of MoS2-supported Ni single atoms with transition metal substrate doping, Surfaces and Interfaces, 2024, 52, 104938. https://doi.org/10.1016/j.surfin.2024.104938

[3] Cheng Liu, Jing-yao Liu, Computational study on Graphdiyne supported PdxCuy clusters as potential catalysts for Formic Acid Dehydrogenation, International Journal of Hydrogen Energy, 2024, 79, 248-257. https://doi.org/10.1016/j.ijhydene.2024.07.028

[4] Lu Wang, Ying Wang, Liang Zhou, Jing-yao Liu, Zhijian Wu, Manipulating D-Electronic States via Transition Metal Doping in MnO₂ to Boost Seawater Electrolysis, ACS Sustainable Chemical & Engineering, 2024, 12, 13907-13917. https://doi.org/10.1021/acssuschemeng.4c04245

[5] Shize Liu，Guanru Xing, Hongbo Yu, Jing-yao Liu, C3N-supported IIIA group metal single-atom catalysts with different coordination microenvironments: Electrocatalytic NO reduction to ammonia, Applied Surface Science, 2024, 649, 159130. https://doi.org/10.1016/j.apsusc.2023.159130

[6] Guangru Xing, Shize Liu, Jing-yao Liu, Single transition metal anchored on defective boron carbide monolayer for efficient and selective CO₂ electrochemical reduction: A theoretical study, Molecular Catalysis, 2024, 553, 113771. https://doi.org/10.1016/j.mcat.2023.113771

[7] Yuwang Sun, Lei Liu, Jing-yao Liu, Enhancing CO₂ Electroreduction Performance through Transition Metal Atom Doping and Strain Engineering in γ-GeSe: A First-Principles Study, Physical Chemistry Chemical Physics, 2024, 26, 3560-3568.  https://doi.org/10.1039/D3CP05276A

[8] Hao Sun, Jing-yao Liu, A Feasible Strategy for Designing Cytochrome P450-Mimic Sandwich-Like Single-Atom Nanozymes toward Electrochemical CO₂ Conversion, Journal of Colloid and Interface Science, 2024, 661, 482-492. https://doi.org/10.1016/j.jcis.2024.01.171

[9] Dong, H.; Sun, H.; Xing, G.; Liu, S.; Duan, X.; Liu, J. First-Principles Study of Bimetallic Pairs Embedded on Graphene Co-Doped with N and O for N₂ Electroreduction. Molecules 2024, 29, 779. https://doi.org/10.3390/molecules29040779

合作文章：

[1] Xin Zhang, Hao Sun, Yi-Rong Wang, Zhan Shi, Rong-Lin Zhong, Chun-Yi Sun, Jing-Yao Liu, Zhong-Min Su, Ya-Qian Lan. Dynamic Control of Asymmetric Charge Distribution fo Electrocatalytic Urea Synthesis, Advanced Materials 2024, 36, 2408510.  https://doi.org/10.1002/adma.202408510

2023.1.1 ~ 2023.12.31

独立研究文章：

[1] Cheng Liu, Wei Liu, Mao-sheng Miao, Jing-yao Liu, Pd single atom supported on N-doped egg tray graphene as formic acid dehydrogenation catalysts, 2D Materials 2023, 10, 025002. https://doi.org/10.1088/2053-1583/acae34

[2] Guanru Xing, Shize Liu, Jing-yao Liu, Computational evaluation of 2D metal-organic frameworks with TMX4-centers (X = O, S and Se) for CO2 electroreduction, International Journal of Hydrogen Energy 2023, 48, 3486. https://doi.org/10.1016/j.ijhydene.2022.10.188

[3] Shize Liu, Guanru Xing, Jing-yao Liu, Computational screening of single-atom catalysts for direct electrochemical NH3 synthesis from NO on defective boron phosphide monolayer, Applied Surface Science 2023, 611, 155764. https://doi.org/10.1016/j.apsusc.2022.155764

[4] Yu-wang Sun, Jing-yao Liu, CO2 electroreduction performance of PtS2 supported single transition metal atoms: a theoretical study,  Physical Chemistry Chemical Physics 2023, 25, 4773. https://doi.org/10.1039/D2CP04385H

[5] Ning Zhang, Mei-yan Wang, Jing-yao Liu, Two-dimensional conductive covalent organic framework for efficient electrocatalytic nitrogen reduction reaction, Vacuum 2023, 210, 111852. https://doi.org/10.1016/j.vacuum.2023.111852

[6] Fen-e Gao, Jing-yao Liu, Theoretical study of the influence of H-SAPO-34 modified with Zn2+ on the formation of butadiene, Chemical Engineering Science 2023, 273, 118652. https://doi.org/10.1016/j.ces.2023.118652

[7] Ning Zhang, Hao Sun, Mei-yan Wang, Jing-yao Liu, Double transition metal atoms supported on defective borophene as efficient electrocatalysts for nitrogen reduction: a theoretical study, Molecular Catalysis 2023, 544, 113187.  https://doi.org/10.1016/j.mcat.2023.113187

[8] Hao Sun, Jing-yao Liu, Carbon-supported CoS4-C single-atom nanozyme for dramatic improvement in CO2 electroreduction to HCOOH: A DFT study combined with hybrid solvation model, Chinese Chemical Letters 2023, 34, 108018. https://doi.org/10.1016/j.cclet.2022.108018

合作文章：

[1] Shuyi Jiang, Hao Sun, Ke Gong, Xin Huang, Yuhao Zhu, Xiao Feng, Jing Xie, Jingyao Liu, Bo Wang, Metal-Organic Frameworks for Breakthrough Separation of 2-Butene Isomers with High Dynamic Selectivity and Capacity, Angewandte Chemie International Edition 2023, 62,e202302036.  https://doi.org/10.1002/anie.202302036

[2] Jinghui Shi, Yunzuo Cui, Hao Sun, He Wang, Chunling Liu, Xiangxin Xue, Chuanbi Li, Longlong Geng, Jingyao Liu, Mingjun Jia, N-doped porous carbon-anchored zinc single-atom as an efficient and robust heterogeneous catalyst for glycerol carbonylation with urea, Chemical Engineering Journal 2023, 466, 143317. https://doi.org/10.1016/j.cej.2023.143317

2022.1.1 ~ 2022.12.31

独立研究文章：

[1] Xue-Mei Chen, Bing-Wen Li, Mei-Yan Wang, Jing-Yao Liu, Theoretical study on the mechanism of Ni−Al bimetallic catalyzed dual C−H cyclization of amides and alkynes, Molecular Catalysis 2022, 522, 112230. https://doi.org/10.1016/j.mcat.2022.112230

[2] Fen-e Gao, Jing-yao Liu, Understanding the effects of acid strength of active center and local confinement environment on the conversion of methanol to olefins in H-RUB-50, Molecular Catalysis 2022, 522, 112254. https://doi.org/10.1016/j.mcat.2022.112254

[3] Shize Liu, Jing-yao Liu, Rational design of highly efficient electrocatalytic single-atom catalysts for nitrogen reduction on nitrogen-doped graphene and g-C₂N supports, Journal of Power Sources 2022, 535, 231449. https://doi.org/10.1016/j.jpowsour.2022.231449

[4] Ning Zhang, Mei-yan Wang, Jing-Yao Liu, Prediction of single-boron anchored on MXene catalysts for high-efficient electrocatalytic nitrogen reduction reaction, Molecular Catalysis 2022, 531, 112658. https://doi.org/10.1016/j.mcat.2022.112658

[5] Fen-e Gao, Jing-yao Liu, Synergistic effect of Brønsted/Lewis acid in olefin aromatization during MTO over Zn modified H-SAPO-34 zeolite: A periodic DFT study, Molecular Catalysis 2022, 533, 112755. https://doi.org/10.1016/j.mcat.2022.112755

[6] Cheng Liu, Qiming Bing, Jing-yao Liu, Formic acid dehydrogenation over Pd single atom or cluster supported on nitrogen-doped graphene: A DFT study, Applied Surface Science 2022, 604, 154510. https://doi.org/10.1016/j.apsusc.2022.154510

合作文章：

[1] Qingsen Zeng, Xiaoyu Zhang, Qiming Bing, Yuan Xiong, Fan Yang, Huiwen Liu, Jing-yao Liu, Hao Zhang, Weitao Zheng, Andrey L. Rogach, Bai Yang, Surface Stabilization of Colloidal Perovskite Nanocrystals via Multi-amine Chelating Ligands, ACS Energy Letters 2022, 7, 6, 1963. https://doi.org/10.1021/acsenergylett.2c00786

[2] Xiuli Guo, Hao Sun, Chunguang Li, Siqi Zhang, Zhenhua Li, Xiangyan Hou, Xiaobo Chen, Jingyao Liu, Zhan Shi, Shouhua Feng, Defect-engineered Mn₃O₄/CNTs composites enhancing reaction kinetics for zinc-ions storage performance, Journal of Energy Chemistry 2022, 68, 538. https://doi.org/10.1016/j.jechem.2021.12.033

2021.1.1 ~ 2021.12.31

独立研究文章：

[1] Bing-wen Li, Mei-yan Wang, Jing-yao Liu, DFT study on the mechanism of palladium(0)-catalyzed reaction of o-iodoanilines, CO₂, and CO, Molecular Catalysis 2021, 501, 111344. https://doi.org/10.1016/j.mcat.2020.111344

[2] Hong Wen, Jing-yao Liu, First-Principles Study of NO Reduction by CO on Cu2O(110) and Pd1/Cu2O(110) Surfaces, The Journal of Physical Chemistry C 2021, 125, 20309. https://doi.org/10.1021/acs.jpcc.1c05806

[3] Hong Wen, Hao Sun, Xin Jin, Jing-yao Liu, Catalytic Activity of the Transition-Metal Atom Doped Platinum Surface for NO Reduction by CO, Journal of Physical Chemistry C 2021, 125, 9703. https://doi.org/10.1021/acs.jpcc.0c11313

[4] Qi-ming Bing, Jing-yao Liu, Transition metal single atom anchored C3N for highly efficient formic acid dehydrogenation: A DFT study, Applied Surface Science 2021, 562, 150186. https://doi.org/10.1016/j.apsusc.2021.150186

合作文章：

[1] Hao Zhang, Xiaojing Song, Hao Sun, Zhenyu Lei, Shouxin Bao, Chen Zhao, Dianwen Hu, Wenxiang Zhang, Jingyao Liu,  Mingjun Jia, Carbon-wrapped Fe–Ni bimetallic nanoparticle-catalyzed Friedel–Crafts acylation for green synthesis of aromatic ketones, Catalysis Science & Technology 2021, https://doi.org/10.1039/D1CY01304A

2020.1.1 ~ 2020.12.31

独立研究文章：

[1] Bing-wen Li, Mei-yan Wang, Jing-yao Liu, DFT study on the mechanism of palladium(II)-catalyzed reaction of allyl-substituted 3,4-dienoate, alkyne and carbon monoxide, Molecular Catalysis 2020, 492, 111028. https://doi.org/10.1016/j.mcat.2020.111028

[2] Mei-yan Wang, Li Chen, Bing-wen Li, Jing-yao Liu, DFT study on the mechanism of bimetallic Pd–Zn-catalyzed cycloaddition of alkynyl aryl ethers with internal alkynes, Dalton Transactions 2020, 49, 9, 2914-2923. https://doi.org/10.1039/C9DT04362D

[3] Rui-bin Wang, Qi-ming Bing, Jing-yao Liu, Insights into the mechanism of formic acid dehydrogenation on Pd-Co@Pd core-shell catalysts: A theoretical study, Applied Surface Science 2020,  505,144532. https://doi.org/10.1016/j.apsusc.2019.144532

[4] Xin Jin, Hong Wen, Jing-yao Liu, Insight into the Reaction Mechanism of the Reduction of NO by H2 on the Singly Dispersed Bimetallic Pt(Rh)Co4/Co3O4 Catalysts: A First-Principles Study, Journal of Physical Chemistry C 2020, 124,  9908−9916. https://dx.doi.org/10.1021/acs.jpcc.0c00308

合作文章：

[1] Liqun Kang, Bolun Wang, Qiming Bing, Michal Zalibera, Robert Büchel, Ruoyu Xu, Qiming Wang, Yiyun Liu, Diego Gianolio, Chiu C. Tang, Emma K. Gibson, Mohsen Danaie, Christopher Allen, Ke Wu, Sushila Marlow, Ling-dong Sun, Qian He, Shaoliang Guan, Anton Savitsky, Juan J. Velasco-Vélez, June Callison, Christopher W. M. Kay, Sotiris E. Pratsinis, Wolfgang Lubitz, Jing-yao Liu, Feng Ryan Wang, Adsorption and activation of molecular oxygen over atomic copper(I/II) site on ceria, Nature Communications 2020, 11, 4008. https://doi.org/10.1038/s41467-020-17852-8

2019.1.1 ~ 2019.12.31

独立研究文章：

[1] Qi-ming Bing, Wei Liu, Wen-cai Yi, Jing-yao Liu,Ni anchored C₂N monolayers as low-cost and efficient catalysts for hydrogen production from formic acid, Journal of Power Sources 2019, 413, 399-407. https://doi.org/10.1016/j.jpowsour.2018.12.063

[2] Xin Jin, Li-yuan Huai, Hong Wen, Wen-cai Yi, Jing-yao Liu, Reduction of NO with CO on the Co3O4(110) B and CoO(110)Surfaces: A First-Principles Study, Journal of Physical Chemistry C 2019, 123, 1770. https://doi.org/10.1021/acs.jpcc.8b09345

[3] Hong Wen, Li-yuan Huai, Xin Jin, Jing-yao Liu,Mechanism of Nitric Oxide Reduction by Hydrogen on Ni(110) and Ir/Ni(110): First Principles and Microkinetic Modeling, Journal of Physical Chemistry C 2019, 123, 4825. https://doi.org/10.1021/acs.jpcc.8b10806

[4] Bing-wen Li, Mei-yan Wang, Sheng Fang, Jing-yao Liu, DFT Study on the Mechanism of Palladium(0)-Catalyzed Reaction of Aryl Iodides, Norbornene, and Di-tert-butyldiaziridinone, Organometallics 2019, 38, 2189. https://doi.org/10.1021/acs.organomet.9b00168

[5] Wei Liu, Lei Zhao, Eva Zurek, Jing Xia, Yong-hao Zheng, Hai-qing Lin, Jing-yao Liu, Mao-sheng Miao, Building egg-tray-shaped graphenes that have superior mechanical strength and band gap, npj Computational Materials 2019, 5, 71. https://doi.org/10.1038/s41524-019-0211-2

合作文章：

[1] Zhang xiang Hao, Jie Chen, Lixia Yuan, Qiming Bing, Jingyao Liu, Weilun Chen, Zhen Li, Feng Ryan Wang, Yunhui Huang, Advanced Li2S/Si Full Battery Enabled by TiN Polysulfide Immobilizer, Small 2019, 15, 1902377. https://doi.org/10.1002/smll.201902377

2018.1.1 ~ 2018.12.31

独立研究文章：

[1] Wencai Yi, Wei Liu; J. Botana, Jing-yao Liu, Mao-sheng Miao, Microporosity as a new property control factor in graphene-like 2D allotropes. Journal of Materials Chemistry A 2018, 6, 22, 10348. https://doi.org/10.1039/C8TA02606H

[2] Wei Liu, Jing-yao Liu, Jing Xia, Hai-qing Lin, Mao-sheng Miao, Bubble-wrap carbon: an integration of graphene and fullerenes, Nanoscale  2018, 10, 11328. https://doi.org/10.1039/C8NR00126J

[3] Li-li Xu, Hong Wen, Xin Jin, Qi-ming Bing, Jing-yao Liu, DFT study on dry reforming of methane over Ni₂Fe overlayer of Ni(1 1 1) surface, Applied Surface Science 2018, 443, 515. https://doi.org/10.1016/j.apsusc.2018.02.268

[4] Fang Sheng, Liu Jingjing, Chen Yu, Tao Fu-Ming, Duan Xuemei, Liu Jing-yao, Theoretical study of the oxidation reactions of sulfurous acid/sulfite with ozone to produce sulfuric acid/sulfate with atmospheric implications, RSC Advances 2018, 8, 7988. https://doi.org/10.1039/C8CY00037A

[5] FANG Sheng, WANG Meiyan, LIU Jingjing, LIU Jingyao, Reaction Mechanism of Nickel Complex Catalyzed Isomerization of N-Allylamides, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES 2018, 39, 1475. https://doi.org/10.7503/cjcu20180117

[6] WANG Zhixiu, MU Ying, WANG Yilin, SUN Xiaoyuan, SU Tan, LIU Jingyao, Proton Conduction Property of a Manganese Phosphite Open Framework Compound, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES 2018, 39, 1138.  https://doi.org/10.7503/cjcu20170645

合作文章：

[1] Chenying He, Hua Bai, Wencai Yi, Jingyao Liu, Xinshi Li, Xia Li, Guangcheng Xi, A highly sensitive and stable SERS substrate using hybrid tungsten dioxide/carbon ultrathin nanowire beams,  Journal of Materials Chemistry C 2018, 6, 3200. https://doi.org/10.1039/C8CC05102J

[2] Hua Bai, Wei Liu, Wencai Yi, Xinshi Li, Junfeng Zhai, Junfang Li, Jingyao Liu, Haifeng Yanga, Guangcheng Xi, Metallic carbide nanoparticles as stable and reusable substrates for sensitive surface-enhanced Raman spectroscopy, Chemical Communications 2018, 54, 10843. https://doi.org/10.1039/C8CC05102J

[3] Zhicheng Luo, Qiming Bing, Jiechen Kong, Jing-yao Liu, Chen Zhao, Mechanism of supported Ru3Sn7 nanocluster-catalyzed selective hydrogenation of coconut oil to fatty alcohols, Catalysis Science & Technology 2018, 8, 1322. https://doi.org/10.1039/C8CY00037A