کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7719529 | 1497493 | 2014 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage](/preview/png/7719529.png)
چکیده انگلیسی
This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single palladium atoms or palladium dimers, and then we analyzed the adsorption of several molecular and dissociated hydrogen coordination structures, including Kubas-type complexes. In all cases we computed the energy, bonding and electronic structure for the different nanotube-supported hydrogen-palladium systems. Our results show that Pd(H2) and Pd2(H2) complexes with relaxed but not dissociated H-H bonds are the most stable adsorbed systems. The role of s, p and d orbitals on the bonding mechanism for all adsorbates and substrates was also addressed. We found intermolecular donor-acceptor C-Pd and Pd-H delocalizations after adsorption. We also studied the palladium clustering effect on the hydrogen uptake based on Kubas-type bonding.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 16, 27 May 2014, Pages 8780-8790
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 16, 27 May 2014, Pages 8780-8790
نویسندگان
Ignacio López-Corral, Beatriz Irigoyen, Alfredo Juan,