Page 81 - Read Online
P. 81

Page 22 of 25                       Meng et al. J. Mater. Inf. 2025, 5, 3  https://dx.doi.org/10.20517/jmi.2024.74

               29.       Abghoui, Y.; Skúlason, E. Computational predictions of catalytic activity of zincblende (110) surfaces of metal nitrides for
                    electrochemical ammonia synthesis. J. Phys. Chem. C. 2017, 121, 6141-51.  DOI
               30.       Martín, A. J.; Shinagawa, T.; Pérez-Ramírez, J. Electrocatalytic reduction of nitrogen: from haber-bosch to ammonia artificial leaf.
                    Chem 2019, 5, 263-83.  DOI
               31.       Shaw, S.; Lukoyanov, D.; Danyal, K.; Dean, D. R.; Hoffman, B. M.; Seefeldt, L. C. Nitrite and hydroxylamine as nitrogenase
                    substrates: mechanistic implications for the pathway of N  reduction. J. Am. Chem. Soc. 2014, 136, 12776-83.  DOI  PubMed  PMC
                                                         2
               32.       Zhao, J.; Chen, Z. Single Mo atom supported on defective boron nitride monolayer as an efficient electrocatalyst for nitrogen
                    fixation: a computational study. J. Am. Chem. Soc. 2017, 139, 12480-7.  DOI
               33.       Wang, Z.; Yu, Z.; Zhao, J. Computational screening of a single transition metal atom supported on the C N monolayer for
                                                                                              2
                    electrochemical ammonia synthesis. Phys. Chem. Chem. Phys. 2018, 20, 12835-44.  DOI
               34.       Zhao, J.; Zhao, J.; Cai, Q. Single transition metal atom embedded into a MoS  nanosheet as a promising catalyst for electrochemical
                                                                      2
                    ammonia synthesis. Phys. Chem. Chem. Phys. 2018, 20, 9248-55.  DOI
               35.       Zhai, X.; Yan, H.; Ge, G.; et al. The single-Mo-atom-embedded-graphdiyne monolayer with ultra-low onset potential as high efficient
                    electrocatalyst for N  reduction reaction. Appl. Surf. Sci. 2020, 506, 144941.  DOI
                                 2
               36.       Liu, S.; Liu, Y.; Gao, X.; et al. Two-dimensional transition metal porphyrin sheets as a promising single-atom-catalyst for dinitrogen
                    electrochemical reduction to ammonia: a theoretical study. J. Phys. Chem. C. 2020, 124, 1492-9.  DOI
               37.       Xu, L.; Yang, L. M.; Ganz, E. Electrocatalytic reduction of N using metal-doped borophene. ACS. Appl. Mater. Interfaces. 2021, 13,
                                                            2
                    14091-101.  DOI
               38.       Li, C.; Liu, X.; Wu, D.; Xu, H.; Fan, G. Theoretical study of transition metal doped α-borophene nanosheet as promising
                    electrocatalyst for electrochemical reduction of N . Comput. Theor. Chem. 2022, 1213, 113732.  DOI
                                                    2
               39.       Ling, C.; Bai, X.; Ouyang, Y.; Du, A.; Wang, J. Single molybdenum atom anchored on N-doped carbon as a promising electrocatalyst
                    for nitrogen reduction into ammonia at ambient conditions. J. Phys. Chem. C. 2018, 122, 16842-7.  DOI
               40.       Zhao, W.; Zhang, L.; Luo, Q.; et al. Single Mo (Cr ) atom on nitrogen-doped graphene enables highly selective electroreduction of
                                                   1  1
                    nitrogen into ammonia. ACS. Catal. 2019, 9, 3419-25.  DOI
               41.       Liu, P.; Fu, C.; Li, Y.; Wei, H. Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N  reduction
                                                                                                   2
                    reactions: a DFT study. Phys. Chem. Chem. Phys. 2020, 22, 9322-9.  DOI
               42.       Niu, H.; Wang, X.; Shao, C.; Zhang, Z.; Guo, Y. Computational screening single-atom catalysts supported on g-CN for N  reduction:
                                                                                                  2
                    high activity and selectivity. ACS. Sustainable. Chem. Eng. 2020, 8, 13749-58.  DOI
               43.       Li, L.; Li, B.; Guo, Q.; Li, B. Theoretical screening of single-atom-embedded MoSSe nanosheets for electrocatalytic N  fixation. J.
                                                                                                  2
                    Phys. Chem. C. 2019, 123, 14501-7.  DOI
               44.       Cui, Q.; Qin, G.; Wang, W.; K, R. G.; Du, A.; Sun, Q. Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N  to
                                                                                                        2
                    NH : a density functional theory study. J. Mater. Chem. A. 2019, 7, 14510-8.  DOI
                      3
               45.       Huang, Y.; Yang, T.; Yang, L.; et al. Graphene–boron nitride hybrid-supported single Mo atom electrocatalysts for efficient nitrogen
                    reduction reaction. J. Mater. Chem. A. 2019, 7, 15173-80.  DOI
               46.       Zhou, H. Y.; Li, J. C.; Wen, Z.; Jiang, Q. Tuning the catalytic activity of a single Mo atom supported on graphene for nitrogen
                    reduction via Se atom doping. Phys. Chem. Chem. Phys. 2019, 21, 14583-8.  DOI
               47.       Ou, P.; Zhou, X.; Meng, F.; Chen, C.; Chen, Y.; Song, J. Single molybdenum center supported on N-doped black phosphorus as an
                    efficient electrocatalyst for nitrogen fixation. Nanoscale 2019, 11, 13600-11.  DOI
               48.       Qi, J.; Gao, L.; Wei, F.; Wan, Q.; Lin, S. Design of a high-performance electrocatalyst for N  conversion to NH  by trapping single
                                                                                 2           3
                    metal atoms on stepped CeO . ACS. Appl. Mater. Interfaces. 2019, 11, 47525-34.  DOI
                                      2
               49.       Gao, L.; Wang, F.; Yu, M.; et al. A novel phosphotungstic acid-supported single metal atom catalyst with high activity and selectivity
                    for the synthesis of NH  from electrochemical N  reduction: a DFT prediction. J. Mater. Chem. A. 2019, 7, 19838-45.  DOI
                                   3
                                                   2
               50.       Talib, S. H.; Yu, X.; Lu, Z.; et al. A polyoxometalate cluster-based single-atom catalyst for NH  synthesis via an enzymatic
                                                                                      3
                    mechanism. J. Mater. Chem. A. 2022, 10, 6165-77.  DOI
               51.       Li, Q.; Liu, C.; Qiu, S.; et al. Exploration of iron borides as electrochemical catalysts for the nitrogen reduction reaction. J. Mater.
                    Chem. A. 2019, 7, 21507-13.  DOI
               52.       Ma, Z.; Cui, Z.; Xiao, C.; et al. Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN
                    monolayer. Nanoscale 2020, 12, 1541-50.  DOI
               53.       Hu, J.; Tian, L.; Wang, H.; et al. Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient
                    nitrogen reduction. Chinese. J. of. Catal. 2023, 52, 252-62.  DOI
               54.       Zhang, N.; Gao, Y.; Ma, L.; et al. Single transition metal atom anchored on g-C N  as an electrocatalyst for nitrogen fixation: a
                                                                           4
                                                                          3
                    computational study. Int. J. Hydrogen. Energy. 2023, 48, 7621-31.  DOI
               55.       Sahoo, S. K.; Heske, J.; Antonietti, M.; Qin, Q.; Oschatz, M.; Kühne, T. D. Electrochemical N  reduction to ammonia using single
                                                                                  2
                    Au/Fe atoms supported on nitrogen-doped porous carbon. ACS. Appl. Energy. Mater. 2020, 3, 10061-9.  DOI  PubMed  PMC
               56.       Choi, C.; Back, S.; Kim, N.; Lim, J.; Kim, Y.; Jung, Y. Suppression of hydrogen evolution reaction in electrochemical N  reduction
                                                                                                   2
                    using single-atom catalysts: a computational guideline. ACS. Catal. 2018, 8, 7517-25.  DOI
               57.       Zhu, H.; Hu, Y.; Wei, S.; Hua, D. Single-metal atom anchored on boron monolayer (β ) as an electrocatalyst for nitrogen reduction
                                                                            12
                    into ammonia at ambient conditions: a first-principles study. J. Phys. Chem. C. 2019, 123, 4274-81.  DOI
               58.       Feng, Z.; Tang, Y.; Chen, W.; et al. Graphdiyne coordinated transition metals as single-atom catalysts for nitrogen fixation. Phys.
   76   77   78   79   80   81   82   83   84   85   86