کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
69209 48533 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation–deprotonation
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation–deprotonation
چکیده انگلیسی

The adsorption energies of NH3 at different positions in acidic mordenite, viz., main channel, side pocket, and double four-membered rings, are investigated using periodic density functional theory method. Furthermore, for the first time, the dynamic behavior of NH3 interacting with Brønsted acid site in the main channel has been monitored. The results reveal that the adsorption energies of ammonia on Brønsted acid sites in the main channel (T4, T2, and T1) are higher than that in the side pocket (T3). Consequently, the strength of Brønsted acid sites follows the same order. Ammonia dynamics results show that the protons are in continuous transfer, where NH3 acts as a bridge for transferring protons in between ammonium ion and framework oxygen ions.

The adsorption energies of NH3 on Brønsted acid sites in the main channel, side pocket, and double four-membered rings of H-MOR are investigated using DFT employing periodic models. Results reveal that Eads on Brønsted acid sites in the main channel (T4, T2, and T1) are higher than that in the side pocket (T3). Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Catalysis A: Chemical - Volume 243, Issue 1, 2 January 2006, Pages 1–7
نویسندگان
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