• Journal of Inorganic Materials
  • Vol. 39, Issue 5, 561 (2024)
Honglan LI1, Junmiao ZHANG1, Erhong SONG2,*, and Xinglin YANG1,*
Author Affiliations
  • 11. School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
  • 22. State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
  • show less
    DOI: 10.15541/jim20230433 Cite this Article
    Honglan LI, Junmiao ZHANG, Erhong SONG, Xinglin YANG. Mo/S Co-doped Graphene for Ammonia Synthesis: a Density Functional Theory Study[J]. Journal of Inorganic Materials, 2024, 39(5): 561 Copy Citation Text show less
    References

    [1] V ROSCA, M DUCA, GROOT M T DE et al. Nitrogen cycle electrocatalysis. Chemical Reviews, 2209(2009).

    [2] S L ZHAO, X Y LU, L Z WANG et al. Carbon-based metal-free catalysts for electrocatalytic reduction of nitrogen for synthesis of ammonia at ambient conditions. Advanced Materials, 1805369(2019).

    [3] L ZHANG, L DING, G CHEN et al. Ammonia synthesis under ambient conditions: selective electroreduction of dinitrogen to ammonia on black phosphorus nanosheets. Angewandte Chemie International Edition, 2612(2019).

    [4] W GUO, K ZHANG, Z LIANG et al. Electrochemical nitrogen fixation and utilization: theories, advanced catalyst materials and system design. Chemical Society Reviews, 5658(2019).

    [5] L S HUANG, X L GU, G F ZHENG. Tuning active sites of MXene for efficient electrocatalytic N2 fixation. Chem, 15(2019).

    [6] C Y LING, Y H ZHANG, L QIANG et al. New mechanism for N2 reduction: the essential role of surface hydrogenation. Journal of the American Chemical Society, 18264(2019).

    [7] F JIAO, B XU. Electrochemical ammonia synthesis and ammonia fuel cells. Advanced Materials, 1805173(2019).

    [8] M KITANO, Y INOUE, Y YAMAZAKI et al. Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store. Nature Chemistry, 934(2012).

    [9] J LI, S CHEN, F QUAN. Accelerated dinitrogen electroreduction to ammonia via interfacial polarization triggered by single-atom protrusions. Chem, 885(2020).

    [10] J XI, H S JUNG, Y XU et al. Synthesis strategies, catalytic applications, and performance regulation of single-atom catalysts. Advanced Functional Materials, 2008318(2021).

    [11] M SHREYA, X X YANG, W T SHAN et al. Atomically dispersed single Ni site catalysts for nitrogen reduction toward electrochemical ammonia synthesis using N2 and H2O. Small Methods, 1900821(2020).

    [12] W H ZHAO, L L CHEN, W H ZHANG et al. Single Mo1(W1, Re1) atoms anchored in pyrrolic-N3 doped graphene as efficient electrocatalysts for the nitrogen reduction reaction. Journal of Materials Chemistry A, 6547(2021).

    [13] Y YANG, J LIU, Z WEI et al. Transition metal-dinitrogen complex embedded graphene for nitrogen reduction reaction. ChemCatChem, 2821(2019).

    [14] C CHOI, S, KIM. BACK, Y N et al. Suppression of hydrogen evolution reaction in electrochemical N2 reduction using single-atom catalysts: a computational guideline. ACS Catalysis, 7517(2018).

    [15] J WU, L YANG, X LIU et al. ZrN6-doped graphene for ammonia synthesis: a density functional theory study. ChemPhysChem(2022).

    [16] H Y ZHOU, J C LI, Z WEN et al. Tuning the catalytic activity of a single Mo atom supported on graphene for nitrogen reduction via Se atom doping. Physical Chemistry Chemical Physics, 14583(2019).

    [17] C LIU, Q LI, C WU et al. Single-boron catalysts for nitrogen reduction reaction. Journal of the American Chemical Society, 2884(2019).

    [18] Z M ZHAO, Y LONG, Y CHEN et al. Phosphorus doped carbon nitride with rich nitrogen vacancy to enhance the electrocatalytic activity for nitrogen reduction reaction. Chemical Engineering Journal, 132682(2021).

    [19] Q Y LI, S Y QIU, C G LIU et al. Computational design of single-molybdenum catalysts for the nitrogen reduction reaction. Journal of Physical Chemistry C, 2347(2019).

    [20] S ZHANG, M WANG, S JIANG et al. The activation and reduction of N2 by single/double-atom electrocatalysts: a first-principle study. ChemistrySelect, 1787(2021).

    [21] J WU, L YANG, X LIU et al. Transition metal decorated bismuthene for ammonia synthesis: a density functional theory study. Chinese Chemical Letters, 107659(2022).

    [22] Z CHEN, J X ZHAO, C R CABRERA et al. Computational screening of efficient single-atom catalysts based on graphitic carbon nitride (g-C3N4) for nitrogen electroreduction. Small Methods, 1800368(2018).

    [23] K LIU, J W FU, L ZHU et al. Single-atom transition metals supported on black phosphorene for electrochemical nitrogen reduction. Nanoscale, 4903(2020).

    [24] Z W XU, R F SONG, M Y WANG et al. Single atom-doped arsenene as electrocatalyst for reducing nitrogen to ammonia: a DFT study. Physical Chemistry Chemical Physics, 26223(2020).

    [25] R F, YANG.J SONG, M Y WANG et al. Theoretical study on P-coordinated metal atoms embedded in arsenene for the conversion of nitrogen to ammonia. ACS Omega, 8662(2021).

    [26] B DELLEY. An all-electron numerical method for solving the local density functional for polyatomic molecules. Journal of Chemical Physics, 508(1990).

    [27] B DELLEY. From molecules to solids with the DMol3 approach. Journal of Chemical Physics, 7756(2000).

    [28] J P PERDEW, K BURKE, M ERNZERHOF. Generalized gradient approximation made simple. Physical Review Letters, 3865(1996).

    [29] B DELLEY. Hardness conserving semilocal pseudopotentials. Physical Review B, 155125(2002).

    [30] T TODOROVA, B DELLEY. Wetting of paracetamol surfaces studied by DMol3-COSMO calculations. Molecular Simulation, 1013(2008).

    [31] C N CUI, H C ZHANG, Z X LUO. Nitrogen reduction reaction on small iron clusters supported by N-doped graphene: a theoretical study of the atomically precise active-site mechanism. Nano Research, 2280(2020).

    [32] J K NØRSKOV, J ROSSMEISL. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. Journal of Physical Chemistry B, 17886(2004).

    [33] K AMBARISH, S SAMIRA, P ANJLI et al. Understanding catalytic activity trends in the oxygen reduction reaction. Chemical Reviews, 2302(2018).

    [34] D H LIM, J WILCOX. Mechanisms of the oxygen reduction reaction on defective graphene-supported Pt nanoparticles from first-principles. Journal of Physical Chemistry C, 3653(2012).

    [35] J X ZHAO, Z F CHEN. Single Mo atom supported on defective boron nitride monolayer as an efficient electrocatalyst for nitrogen fixation: a computational study. Journal of the American Chemical Society, 12480(2017).

    [36] Y JIAO, Y ZHENG, K DAVEY et al. Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene. Nature Energy, 16130(2016).

    [37] B HAMMER, J K NØRSKOV. Theoretical surface science and catalysis—calculations and concepts. Advances in Catalysis, 71(2000).

    [38] X LIU, Y J CHENG, Y ZHENG et al. Building up a picture of the electrocatalytic nitrogen reduction activity of transition metal single atom catalysts. Journal of the American Chemical Society, 9664(2019).

    [39] Z X WEI, Y F ZHANG, S Y WANG et al. Fe-doped phosphorene for the nitrogen reduction reaction. Journal of Materials Chemistry A, 13790(2018).

    [40] W SONG, J WANG, L FU et al. First-principles study on Fe2B2 as efficient catalyst for nitrogen reduction reaction. Chinese Chemical Letters, 3137(2021).

    [41] R S AAYUSH, A R BRIAN, A S JAY et al. Electrochemical ammonia synthesis—the selectivity challenge. ACS Catalysis, 706(2016).

    [42] C W LIU, Q Y LI, J ZHANG et al. Theoretical evaluation of possible 2D boron monolayer in N2 electrochemical conversion into ammonia. Journal of Physical Chemistry C, 25268(2018).

    [43] B B XIAO, L YANG, L B YU et al. The VN3 embedded graphane with the improved selectivity for nitrogen fixation. Applied Surface Science, 145855(2020).

    [44] Z G WANG, H H WU, Q LI et al. Reversing interfacial catalysis of ambipolar WSe2 single crystal. Advanced Science, 1901382(2019).

    [45] X LIU, L YANG, T WEI et al. Active MoS2-based electrode for green ammonia synthesis. Chinese Journal of Chemical Engineering, 268(2023).

    Honglan LI, Junmiao ZHANG, Erhong SONG, Xinglin YANG. Mo/S Co-doped Graphene for Ammonia Synthesis: a Density Functional Theory Study[J]. Journal of Inorganic Materials, 2024, 39(5): 561
    Download Citation