کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7719062 | 1497492 | 2014 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrogen adsorption and diffusion in amorphous, metal-decorated nanoporous silica
ترجمه فارسی عنوان
جذب و انتشار هیدروژن در سیلیس نانوذره غیر فلزی تزئین شده
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
شبیه سازی بزرگ کاننیک مونت کارلو، اسپروسیلیکات، سیلیکا تزئینی فلزی، فیزوربرگ،
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
چکیده انگلیسی
Amorphous, nanoporous adsorbents composed of spherosilicate building blocks and incorporating isolated metal sites were investigated for their ability to adsorb and desorb hydrogen. This novel adsorbent contains cubic silicate building blocks (spherosilicate units: Si8O20), which are cross-linked by SiCl2O2 bridges and decorated with either -OTiCl3 or -OSiMe3 groups. The models for the structures were generated to describe experimentally synthesized materials, based on physical properties including density, surface area, and accessible volume. Adsorption isotherms and energies at 77Â K and 300Â K for pressures up to 100Â bar were generated via molecular simulation describing physisorption only. The maximum gravimetric capacity of these materials is 5.8Â wt% H2, occurring at 77Â K and 89.8Â bar. A low density (high accessible volume) material with no -OTiCl3 groups proved to be the best performing adsorbent. The presence of -OTiCl3 did not enhance physisorption even on a volumetric basis, while the high molecular weight of Ti provided a strong penalty on a gravimetric basis. Pair correlation functions illustrate that the most favorable adsorption sites for hydrogen are located in front of the faces of the spherosilicate cubes. The self-diffusivity of hydrogen was reported and found to be highly correlated with accessible volume.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 17, 5 June 2014, Pages 9241-9253
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 17, 5 June 2014, Pages 9241-9253
نویسندگان
Nethika S. Suraweera, Austin A. Albert, James R. Humble, Craig E. Barnes, David J. Keffer,