کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1559740 | 1513889 | 2016 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stacking height effect and hydrogen activation calculations on the Co9S8/MoS2 catalyst via computational transition states
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
We carried out computational transition states calculations for the hydrogen activation to study the catalytic dependence on the stacking height with different number of layers (n), 1 < n < 4 for unsupported Co9S8/MoS2 catalyst (Fig. 1.) with three possible activation sites, sulfur-sulfur (S, S) site, molybdenum-sulfur (Mo, S) site, and molybdenum-molybdenum (Mo, Mo) site. This study showed that catalytic activity was dependent on the stacking height revealing that the Co9S8/MoS2 structure for the (Mo, Mo) site was the most efficient catalytically structure requiring less energy for the hydrogen activation. Fig. 1. (A) Representative “seed” Co9S8/MoS2 model for the first stacking height. (B) “Seed” Co9S8/MoS2 model for the second stacking height. (C) “Seed” Co9S8/MoS2 model for the third stacking height. (D) “Seed” Co9S8/MoS2 model for the fourth stacking height. Sulfur atoms yellow color, molybdenum atom turquoise color, cobalt atoms purple color.219
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 123, October 2016, Pages 93-105
Journal: Computational Materials Science - Volume 123, October 2016, Pages 93-105
نویسندگان
Gabriel A. Gonzalez, Manuel Alvarado, Manuel A. Ramos, Gilles Berhault, Russell R. Chianelli,