کد مقاله کد نشریه سال انتشار مقاله انگلیسی ترجمه فارسی نسخه تمام متن
5146033 1497350 2017 7 صفحه PDF سفارش دهید دانلود رایگان
عنوان انگلیسی مقاله ISI
Nanoscale size effect of octahedral nickel catalyst towards ammonia decomposition reaction
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موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
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Nanoscale size effect of octahedral nickel catalyst towards ammonia decomposition reaction
چکیده انگلیسی
Detailed density functional theory (DFT) calculations have been carried out to study the ammonia (NH3) decomposition activity and catalytic mechanism for octahedral nickel nanoclusters. Four different size nickel nanoclusters, Ni19, Ni44, Ni85 and Ni146, were applied to investigate the nanoscale size effect. The results reveal that these four nickel nanoclusters adopt the same NH3 decomposition mechanism. The predicted catalytic activities of these nickel nanoclusters decrease in the sequence of Ni44 > Ni146 ≈ Ni85 > Ni19, based on the analysis of adsorption energies of NH3 decomposition intermediates and landscapes of NH3 decomposition pathways. Besides, the reaction heat of Ni146 nanocluster is only 0.65 eV in the process of N2 desorption, showing the nature of easy desorption out of the catalyst surface. Moreover, molecular dynamics calculations show that large-size nanoclusters performed better on thermal stability. Combined with dynamics analysis, we found that Ni146 nanocluster possesses not only high thermodynamic stability but also catalytic activity. Electronic structural analysis show that negatively Mulliken charged sites were more favorable for adsorbing N and act as active centers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 27, 6 July 2017, Pages 17122-17128
نویسندگان
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