Emerging two-dimensional materials for the electrocatalytic nitrogen reduction reaction to yield ammonia

Yukun Ruan, Zhen-Hong He, Zhao-Tie Liu, Weitao Wang, Leiduan Hao, Liang Xu, Alex W. Robertson and Zhenyu Sun

J. Mater. Chem. A, 2023, 11, 22590
DOI: 10.1039/D3TA04848A

Accelerating the development of electrocatalysts for electrochemical nitrogen fixation through theoretical and computational approaches

Shuyue Wang, Chao Qian and Shaodong Zhou

Mater. Chem. Front., 2023, 7, 4259
DOI: 10.1039/D3QM00267E

A simple descriptor for the nitrogen reduction reaction over single atom catalysts

Zhanzhao Fu, Mingliang Wu, Qiang Li, Chongyi Ling and Jinlan Wang

Mater. Horiz., 2023, 10, 852
DOI: 10.1039/D2MH01197B

Electrochemical nitrogen fixation on single metal atom catalysts

Ashida P. Hamsa, Muraliraj Arulprakasam and Sreekuttan M. Unni

Chem. Commun., 2023, 59, 10689
DOI: 10.1039/D3CC02229C

Two-dimensional C2N-based single-atom catalyst with complex microenvironment for enhanced electrochemical nitrogen reduction: A descriptor-based design

Enduo Dai, Wei An, Ruixian Guo, Xugen Shi, Yunyi Li, Yibo Wang and Mingming Liu

Journal of Energy Chemistry, 2024, 97, 110
DOI: 10.1016/j.jechem.2024.05.045

Modulating the coordination environment of active site structure for enhanced electrochemical nitrogen reduction: The mechanistic insight and an effective descriptor

Ruixian Guo, Wei An, Mingming Liu, Yunyi Li, Yibo Wang, Shenbo Yang, Yong Men, Jinguo Wang and Shuang Liu

Applied Surface Science, 2024, 644, 158799
DOI: 10.1016/j.apsusc.2023.158799

Theoretical prediction on stability, electronic and activity properties of single-atom catalysts anchored graphene and boron phosphide heterostructures

Yanan Tang, Weiguang Chen, Mingyu Zhao, Jinlei Shi, Yingqi Cui, Zhaohan Li, Zhiwen Wang, Zhen Feng and Xianqi Dai

Fuel, 2023, 332, 126213
DOI: 10.1016/j.fuel.2022.126213

Strain Dependent Electronic Properties of Hexagonal Monolayer Boron Phosphide with GPAW using GLLB-SC and PBE

Polat NARİN

Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım ve Teknoloji, 2023, 11, 643
DOI: 10.29109/gujsc.1174758

Interpretable Machine Learning‐Assisted High‐Throughput Screening for Understanding NRR Electrocatalyst Performance Modulation between Active Center and C‐N Coordination

Jinxin Sun, Anjie Chen, Junming Guan, Ying Han, Yongjun Liu, Xianghong Niu, Maoshuai He, Li Shi, Jinlan Wang and Xiuyun Zhang

Energy & Environ Materials, 2024, 7
DOI: 10.1002/eem2.12693

Interpretable machine learning‐assisted high‐throughput screening of highly active nitrogen fixation dual‐atom catalysts

Qiang Liu, Yi Wei, Lintao Xu, Yongan Yang, Jingnan Wang and Xi Wang

AIChE Journal, 2025, 71
DOI: 10.1002/aic.18866

High-throughput screening of highly active and selective single-atom catalysts for ammonia synthesis on WB2 (0 0 1) surface

Yilei Yue, Yibo Chen, Xueqing Zhang, Jiaqian Qin, Xinyu Zhang and Riping Liu

Applied Surface Science, 2022, 606, 154935
DOI: 10.1016/j.apsusc.2022.154935

Embedding Double Transition Metal Atoms in B-Modified Two-Dimensional Carbon-Rich Conjugated Frameworks for Efficient Ammonia Synthesis

Lingxiao Jiao and Ling Guo

Inorg. Chem., 2022, 61, 18574
DOI: 10.1021/acs.inorgchem.2c02958

Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method

Zhen Zhu, Shan Gao, Jing Zhang, Xuxin Kang, Shunfang Li and Xiangmei Duan

ACS Catal., 2026, 16, 2010
DOI: 10.1021/acscatal.5c05532

Hexagonal boron phosphide and boron arsenide van der Waals heterostructure as high-efficiency solar cell

Yi Li, Dong Wei, Gaofu Guo, Gao Zhao, Yanan Tang and Xianqi Dai

Chinese Phys. B, 2022, 31, 097301
DOI: 10.1088/1674-1056/ac6b2a

Single-atom transition metals supported on defective graphene for electrochemical reduction of acetonitrile to ethylamine

Xiaoqiong Bian, Yu Zou, Wenkai Chen, Wei Lin, Xiangyu Guo and Kaining Ding

Applied Surface Science, 2022, 599, 153948
DOI: 10.1016/j.apsusc.2022.153948

Computational Insight into Defective Boron Nitride Supported Double-Atom Catalysts for Electrochemical Nitrogen Reduction

Rong Cao, Jie-Zhen Xia and Qi Wu

Catalysts, 2022, 12, 1404
DOI: 10.3390/catal12111404

Recent Progress and Outlook on Metal Phosphides for Nitrogen Gas Electrocatalytic Ammonia Synthesis

Cuilian Sun, Xiujing Xing, Ziyang Song, Ling Miao, Yaokang Lv, Lihua Gan, Mingxian Liu and Wei Xiong

Energy Fuels, 2024, 38, 14925
DOI: 10.1021/acs.energyfuels.4c02424

Ligands dependent electrocatalytic nitrogen reduction performance in d-π conjugated molecules

Yuxing Lin, Yizhao Feng, Hui Zhou, Ying Han, Hui Sun, Li Shi, Lijuan Meng, Min Zhou, Yongjun Liu and Xiuyun Zhang

Applied Surface Science, 2022, 593, 153338
DOI: 10.1016/j.apsusc.2022.153338

Computational screening and catalytic origin of transition metal supported on g-t-C3N4 as single-atom catalysts for nitrogen reduction reaction

Pengfei Hou, Yuhong Huang, Fei Ma, Gangqiang Zhu, Jianmin Zhang, Xiumei Wei, Peiyuan Du and Jing Liu

Applied Surface Science, 2022, 599, 153880
DOI: 10.1016/j.apsusc.2022.153880

Multi-level Descriptor Construction for Screening Eligible Single-Atom-Embedded Ternary B3C2P3 Monolayers as Nitrogen Fixation Catalysts

Jie Wu and Yang-Xin Yu

J. Phys. Chem. C, 2022, 126, 12460
DOI: 10.1021/acs.jpcc.2c02876

Screening of single-atom catalysts of transition metal supported on MoSe2 for high-efficiency nitrogen reduction reaction

Pengfei Hou, Yuhong Huang, Fei Ma, Gangqiang Zhu, Ruhai Du, Xiumei Wei, Jianmin Zhang and Min Wang

Molecular Catalysis, 2023, 537, 112967
DOI: 10.1016/j.mcat.2023.112967

Transition metals anchored on two-dimensional p-BN support with center-coordination scaling relationship descriptor for spontaneous visible-light-driven photocatalytic nitrogen reduction

Jingshan Zong, Cheng He, Wenxue Zhang and Min Bai

Journal of Colloid and Interface Science, 2023, 652, 878
DOI: 10.1016/j.jcis.2023.08.114

Recent progress in single atomic catalysts for electrochemical N2 fixation

Binbin Fan, Weijia Wang, Zhihao Liu, Jifan Guo, Hua Yuan and Yeqiang Tan

Microstructures, 2024, 4
DOI: 10.20517/microstructures.2023.71