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Silver Nanowires‐Based Flexible Gold Electrode Overcoming Interior Impedance of Nanomaterial Electrodes

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Increasing the bifunctional OER/ORR activity of 3d transition metals doped g-C3N3 by controlling the charge states

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Identification of Catalytic Active Sites for Durable Proton Exchange Membrane Fuel Cell: Catalytic Degradation and Poisoning Perspectives

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The single Fe atom anchored to graphitic carbon nitride doped air-cathode for bioenergy generation and tetracycline degradation in microbial fuel cells

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Rapid polymerization synthesizing high-crystalline g-C3N4 towards boosting solar photocatalytic H2 generation

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Controllable synthesis of one-dimensional NiS2 nanotube and nanorod arrays on nickel foams for efficient electrocatalytic water splitting

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One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction

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In situ simultaneously integrating Co-N-C sites and Co9S8 nanoparticles into N,S-doped porous carbon as trifunctional electrocatalysts for Zn–air batteries driving water splitting

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Boosting selective chlorine evolution reaction: Impact of Ag doping in RuO2 electrocatalysts

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Theoretical Study on a Potential Oxygen Reduction Reaction Electrocatalyst: Single Fe Atoms Supported on Graphite Carbonitride

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Metal-Doped Two-Dimensional Borophene Nanosheets for the Carbon Dioxide Electrochemical Reduction Reaction

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Tuning NaO2 formation and decomposition routes with nitrogen-doped nanofibers for low overpotential Na-O2 batteries

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Nano Energy, 2021, 81, 105529
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Cobalt atom-cluster interactions synergistically enhance the activity of oxygen reduction reaction in seawater

Junda Lu, Qi Lu, Yue Guo, Xiangqi Chen, Zexiang Yin, Yanhui Cao, Yuanyuan Guo, Jinfeng Zhang, Haozhi Wang, Yang Wang, Xuerong Zheng, Kenneth I. Ozoemena and Yida Deng

Energy Storage Materials, 2024, 65, 103093
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Coupled nitrate-to-ammonia reduction and persulfate production for ciprofloxacin removal via Cu2O/Cu nanorod and BDD electrodes

Guanting Liao, Bowen Yang, Richard L. Smith, Jr, Haixin Guo, Yaqiong Su and Xinhua Qi

Journal of Hazardous Materials, 2025, 496, 139331
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Transforming main-group elements into highly active single-atom electrocatalysts for oxygen reduction reactions

Qi Sun, Chengyi Zhang, Yu Mao, Ruihu Lu, Qiu He and Yan Zhao

Electrochimica Acta, 2023, 469, 143223
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Simultaneous electrosynthesis of nitrate and hydrogen by integrating ammonia oxidation and water reduction

Kehan Zhu, Haifeng Jiang, Gao-Feng Chen, Hao Wu, Liang-Xin Ding and Haihui Wang

Chinese Journal of Catalysis, 2023, 55, 216
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Transition Metal and N Doping on AlP Monolayers for Bifunctional Oxygen Electrocatalysts: Density Functional Theory Study Assisted by Machine Learning Description

Xuefei Liu, Yuefei Zhang, Wentao Wang, Yuanzheng Chen, Wenjun Xiao, Tianyun Liu, Zhen Zhong, Zijiang Luo, Zhao Ding and Zhaofu Zhang

ACS Appl. Mater. Interfaces, 2022, 14, 1249
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Highly ordered micro-meso-macroporous Co-N-doped carbon polyhedrons from bimetal-organic frameworks for rechargeable Zn-air batteries

Yaxin Hao, Yumao Kang, Yajun Mi, Wei Wang and Ziqiang Lei

Journal of Colloid and Interface Science, 2021, 598, 83
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Stable, while Still Active? A DFT Study of Cu, Ag, and Au Single Atoms at the C3N4/TiO2 Interface

Giovanni Di Liberto and Sergio Tosoni

ChemPhysChem, 2024, 25
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Ingenious design of one mixed-valence dual-net copper metal-organic framework for deriving Cu2O/CuO heterojunction with highly electrocatalytic performances from NO3− to NH3

Feng Du, Guang-Hua Cui, Bo-Long Yang, Da-Shuai Zhang, Rui-Feng Song and Zuo-Xi Li

Journal of Power Sources, 2022, 543, 231832
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Sulfur doping modulation of Co single atom catalysts with higher coordination spherical layers for efficient ORR/OER catalysts: Based on the DFT

L.L. Sun, Z.Y. Wang, Y. Wang and Y.C. Li

Materials Letters, 2025, 390, 138441
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Insight into the effect of Li/P co-doping on the electronic structure and photocatalytic performance of g-C3N4 by the first principle

Deepak Kumar Gorai, Saikat Kumar Kuila, Anurag Kumar, Md. Imteyaz Ahmad and Tarun Kumar Kundu

Applied Surface Science, 2023, 623, 157031
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Electrosynthesis of chlorine from seawater-like solution through single-atom catalysts

Yangyang Liu, Can Li, Chunhui Tan, Zengxia Pei, Tao Yang, Shuzhen Zhang, Qianwei Huang, Yihan Wang, Zheng Zhou, Xiaozhou Liao, Juncai Dong, Hao Tan, Wensheng Yan, Huajie Yin, Zhao-Qing Liu, Jun Huang and Shenlong Zhao

Nat Commun, 2023, 14
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Excellent Photocatalytic Efficiency of t-ZrO2/g-C3N4 Photocatalyst for Pollutants Degradation: Experiment and theory

Muyan Zhou, Yong Wu, Lingyi Shi, Shiyu Hu, Huanhuan Li, Yinyan Gong, Lengyuan Niu, Xinjuan Liu and Can Li

Solid State Sciences, 2020, 104, 106202
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Elucidation of single atom catalysts for energy and sustainable chemical production: Synthesis, characterization and frontier science

Adrian Chun Minh Loy, Sin Yong Teng, Bing Shen How, Xixia Zhang, Kin Wai Cheah, Valeria Butera, Wei Dong Leong, Bridgid Lai Fui Chin, Chung Loong Yiin, Martin J. Taylor and Georgios Kyriakou

Progress in Energy and Combustion Science, 2023, 96, 101074
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Single Zn atom catalyst on Ti2CN2 MXenes for efficient CO oxidation

Qianqian Peng, Xilin Zhang, Zhi Geng, Zongxian Yang and Jubao Yang

Physica E: Low-dimensional Systems and Nanostructures, 2023, 147, 115595
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Designing 3d Transition‐Metal Doped g‐C3N4 Monolayer for Enhanced Bifunctional Oxygen Evolution/Reduction Reactions Activity: Defect Physics and Constant‐Potential Study

Jing Zhang, Yanyan Qu, Dongying Li, Aodi Zhang, Xuefei Liu, Wentao Wang and Pengfei Ou

Rare Metals, 2026, 45
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Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions

Yongcheng Li, Riming Hu, Xin Wan, Jia‐Xiang Shang, Fu‐He Wang and Jianglan Shui

Advcd Theory and Sims, 2020, 3
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Co4N nanoparticles encapsulated in N-doped carbon box as tri-functional catalyst for Zn-air battery and overall water splitting

Huaiyun Ge, Guangda Li, Jianxing Shen, Wenqing Ma, Xiangeng Meng and Liqiang Xu

Applied Catalysis B: Environmental, 2020, 275, 119104
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Design of bifunctional oxygen evolution/reduction electrocatalysts on g-C3N3 monolayer by a defect physics method

Jing Zhang, Yan Liu, Chao Yang, Yanyan Qu, Aodi Zhang, Zhenzhen Feng, Wentao Wang and Pengfei Ou

Journal of Catalysis, 2025, 447, 116135
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Synergistic B/N coordination engineering in graphene-based single-atom catalysts for efficient ORR/ OER/HER: A DFT study

Zeyu Wang, Lili Sun, Wolong Li, Yongcun Li and Yong Wang

Applied Catalysis A: General, 2026, 711, 120745
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Efficient bi-directional OER/ORR catalysis of metal-free C6H4NO2/g-C3N4: Density functional theory approaches

Haoli Pan, Yong Wu, Can Li, Huanhuan Li, Yinyan Gong, Lengyuan Niu, Xinjuan Liu, Chang Q. Sun and Shiqing Xu

Applied Surface Science, 2020, 531, 147292
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Single rhodium atom embedded two dimensional MoSi2N4: A promising electrocatalyst for oxygen reduction reaction

Yazhao Yuan, Chunling Zhang, Baonan Jia, Feng Wei, Xinhui Zhang, Ge Wu, Long Li, Feng Chen, Jinbo Hao and Pengfei Lu

Applied Surface Science, 2024, 653, 159361
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Single Atoms on a Nitrogen-Doped Boron Phosphide Monolayer: A New Promising Bifunctional Electrocatalyst for ORR and OER

Hanghang Zeng, Xinyi Liu, Fengbo Chen, Zhiguo Chen, Xiaoli Fan and Woonming Lau

ACS Appl. Mater. Interfaces, 2020, 12, 52549
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Optimized cobalt and graphitic carbon hybrid catalysts derived from zeolite imidazolate framework for oxygen evolution reaction

Taeoh Kang, GeunHyeong Lee and Jooheon Kim

Intl J of Energy Research, 2022, 46, 9812
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Intrinsically Functionalized Fe/C3N4 Nanotubes Display pH-Dependent Oxygen Reduction Overpotentials

Chi-You Liu and Elise Y. Li

ACS Appl. Energy Mater., 2024, 7, 2416
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Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study

Song Lu, Yang Zhang, Fengliu Lou, Kun Guo and Zhixin Yu

Applied Surface Science, 2022, 579, 152234
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Detecting Cr6+ at ≈100 pM Concentration with Fluorescence Enhancement Signatures in a Novel Eco‐Fluorophore: Matching WHO's 96 pM Recommended Standard for Drinking Water

Pegah Zandi, Arindam Phani and Seonghwan Kim

Advanced Materials, 2025, 37
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DFT study of oxygen reduction reaction catalyzed by Fe–Zn dual-atom Co-anchored on N doped carbon structures decorated with axial ligands

Ning Wang, Jialu Li, Siyu Gan, Xihao Chen, Guangzhao Wang, Bingke Li and Tianhang Zhou

International Journal of Hydrogen Energy, 2025, 113, 231
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Designing the major active site of Cu atom for OER via a composite electrocatalyst of Agx@HEO: Experiment and theory

Lulu Ye, Miaogen Chen, Lengyuan Niu, Yinyan Gong and Can Li

Chemical Engineering Journal, 2024, 480, 148122
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Axial ligand engineering enhanced CoN4-based catalysts as efficient electrocatalysts for ORR/OER with low overpotentials: A DFT study

Zeliang Ju, Xuyun Zhang, Yong Wang, Qingxin Kang, Yan Liang and Fuyao Yu

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 702, 135001
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Searching for highly efficient multifunctional electrocatalysts based on the single metal doped graphitic carbon nitride

Jinghan Gao, Yan Gao, Kai Li, Hao Tang, Ying Wang and Zhijian Wu

Molecular Physics, 2021, 119
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First-principle calculations study of pristine, S-, O-, and P-doped g-C3N4 as ORR catalysts for Li-O2 batteries

Moein Mehri, S.M. Mousavi-Khoshdel and Masoumeh Molaei

Chemical Physics Letters, 2021, 775, 138614
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A comprehensive overview of the graphitic-carbon nitride computational approach: From basic properties to a wide range of applications

G.Sudha Priyanga, Gaurav Pransu and Santosh Sampath

Chemical Physics Impact, 2024, 8, 100408
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Surface Engineering of Borophene as Next‐Generation Materials for Energy and Environmental Applications

Seyedeh Sadrieh Emadian, Silvia Varagnolo, Ajay Kumar, Prashant Kumar, Pranay Ranjan, Viktoriya Pyeshkova, Naresh Vangapally, Nicholas P. Power, Sudhagar Pitchaimuthu, Alexander Chroneos, Saianand Gopalan, Prashant Sonar and Satheesh Krishnamurthy

Energy & Environ Materials, 2025, 8
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Single Zn Atom Catalyst on Ti2cn2 Mxenes for Efficient Co

Qianqian Peng, Xilin Zhang, Zhi Geng and Zongxian Yang

SSRN Journal, 2022
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Hydrogen-Induced Defective Crystalline Carbon Nitride with Enhanced Bidirectional Charge Migration for Persulfate Photoactivation

Huachun Lan, Qingwen Tang, Zhiang Hou, Kai Zhu, Xiaoqiang An, Huijuan Liu and Jiuhui Qu

ACS EST Eng., 2023, 3, 580
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Nitrogen‐Doped Porous Carbon Supported Nonprecious Metal Single‐Atom Electrocatalysts: from Synthesis to Application

Jiaojiao Guo, Juanjuan Huo, Yan Liu, Wenjian Wu, Yong Wang, Minghong Wu, Hao Liu and Guoxiu Wang

Small Methods, 2019, 3
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Axial ligand engineering of MnN₄ single-atom catalysts for enhanced ORR and OER performance: A DFT study

Zeyu Wang, Lili Sun, Wolong Li, Junda Qin, Yongcun Li and Yong Wang

Computational and Theoretical Chemistry, 2025, 1253, 115421
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Designing of Highly Efficient Oxygen Evolution Reaction Electrocatalysts Utilizing A Correlation Factor: Theory and Experiment

Yaxin Shi, Haoli Pan, Junyi Xia, Can Li, Yinyan Gong, Lengyuan Niu, Xinjuan Liu, Chang Q. Sun and Shiqing Xu

ACS Appl. Mater. Interfaces, 2021, 13, 30533
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Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study

Xuejing Yang, Xuejian Xu, Xiuli Hou, Peng Zhang, Jianli Mi, Beibei Xiao, Jun Huang and Catherine Stampfl

Catalysis Communications, 2021, 149, 106212
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