Theoretical study of ammonia decomposition mechanism on RuNi bimetallic catalysts using density functional theory

被引：0
作者：
Guo, Qiang [1 ]
Liu, Jianhong [1 ]
Lv, Cunqin [1 ]
机构：
[1] Taiyuan Univ Sci & Technol, Sch Chem Engn & technol, Taiyuan 030024, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2025年 / 867卷
关键词：
Ammonia decomposition; DFT; sub layer Ru doped Ni(100) surfaces; Specific surface area; Surface coverage; GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS; HYDROGEN-PRODUCTION; NH3; DECOMPOSITION; NI; POINTS;
D O I：
10.1016/j.cplett.2025.142004
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Hydrogen generation via ammonia decomposition is a highly promising method. Density functional theory (DFT) calculations were performed to explore the adsorption and decomposition of NH3 on various sub layer Ru doped Ni(100) surfaces. It was found that the doping of Ru atoms reduces the total potential energy of the ammonia decomposition process and improves the catalytic activity. In terms of the energy barrier, the doping of Ru atoms is more conducive to the activation of the N-H bond in NHS. Moreover, we investigated the effect of specific surface area and surface coverage on catalytic activity. It was found that reasonable specific surface area and modulation of N coverage both optimize the activity of the catalysts.
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页数：11
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  • [1] Mersch M., Sunny N., Dejan R., Ku A.Y., Wilson G., O'Reilly S., Soloveichik G., Wyatt J., Mac Dowell N., A comparative techno-economic assessment of blue, green, and hybrid ammonia production in the United States, sustainable, Energy Fuel, 8, pp. 1495-1508, (2024)
  • [2] Rasul M.G., Hazrat M.A., Sattar M.A., Jahirul M.I., Shearer M.J., The future of hydrogen: challenges on production, storage and applications, Energy Convers. Manag., 272, (2022)
  • [3] Solanki B.S., Lim H., Yoon S.J., Ham H.C., Park H.S., Lee H.E., Lee S.H., Recent advancement of non-noble metal catalysts for hydrogen production by NH<sub>3</sub> decomposition, Renew. Sust. Energ. Rev., 207, (2025)
  • [4] Gao Y., Zhou M., Hu E., Zhao Y., Yin G., Huang Z., Hydrogen generation by dielectric barrier discharge plasma assisted ammonia decomposition, Energy Convers. Manag., 306, (2024)
  • [5] Makhloufi C., Kezibri N., Large-scale decomposition of green ammonia for pure hydrogen production, Int. J. Hydrog. Energy, 46, pp. 34777-34787, (2021)
  • [6] Lee J., Ga S., Lim D., Lee S., Cho H., Kim J., Carbon-free green hydrogen production process with induction heating-based ammonia decomposition reactor, Chem. Eng. J., 457, (2023)
  • [7] Qiu Y., Fu E., Gong F., Xiao R., Catalyst support effect on ammonia decomposition over Ni/MgAl<sub>2</sub>O<sub>4</sub> towards hydrogen production, Int. J. Hydrog. Energy, 47, pp. 5044-5052, (2022)
  • [8] Zheng C., Guan B., Guo J., Su T., Zhou J., Chen J., Zhang Y., Yuan Y., Xie W., Zhou N., Huang Z., Research status, optimization strategies, and future prospects of Ammonia decomposition catalysts for CO<sub>x</sub>-free hydrogen, Ind. Eng. Chem. Res., 62, pp. 11305-11336, (2023)
  • [9] Duan X., Qian G., Fan C., Zhu Y., Zhou X., Chen D., Yuan W., First-principles calculations of ammonia decomposition on Ni(110) surface, Surf. Sci., 606, pp. 549-553, (2012)
  • [10] Duan X., Ji J., Qian G., Fan C., Zhu Y., Zhou X., Chen D., Yuan W., Ammonia decomposition on Fe(110), co(111) and Ni(111) surfaces: a density f-unctional theory study, J. Mol. Catal. A Chem., 357, pp. 81-86, (2012)
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