کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7709199 | 1497328 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study of the interaction of hydrogen with TMC2H2(TM=Sc-Ni)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Different aspects of the hydrogen storage properties of TMC2H2 (TMÂ =Â Sc-Ni) were evaluated using density functional theory and ab initio molecular dynamics calculations. Hydrogen saturation conformations indicate that the hydrogen gravimetric density of TMC2H2 (TMÂ =Â Sc-Ni) is 4.54-12.43%. The free energy profiles and first-principles molecular-dynamics (MD) simulations showed that when the first H2 molecule attaches to TMC2H2 (TMÂ =Â Sc, Ti), the H2 molecule is first dissociated over Ti/Sc, and then, one of the H atoms goes to a carbon atom, forming a CH2 group. That is, there are two types of hydrogen bonding in TiC2H2 and ScTiC2H2: the first set of hydrogen binds to C, and the subsequent set of hydrogen binds to Ti/Sc. Importantly, TiC2H2 is able to bind five H2 molecules with the hydrogen gravimetric density of 12.00%, regardless of CH2 group formation. However, ScC2H3H can bind only three H2 molecules, reducing the gravimetric uptake capacity of ScC2H2 from 12.43% to 10.13%. For TMC2H2 (TMÂ =Â V, Cr, Mn), the first hydrogen molecule is dissociated, but there is no “spillover effect”. For TMC2H2 (TMÂ =Â Fe, Co, Ni), the first hydrogen molecule is bound quasi-molecularly. Most of our findings, such as those regarding H2 dissociation and TMC2H3H formation, should be valid for other TM-decorated nanostructures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 49, 7 December 2017, Pages 29384-29393
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 49, 7 December 2017, Pages 29384-29393
نویسندگان
Li-Juan Ma, Min Han, Jianfeng Wang, Jianfeng Jia, Hai-Shun Wu,