کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
635326 1456098 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational prediction of durable amorphous metal membranes for H2 purification
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی تصفیه و جداسازی
پیش نمایش صفحه اول مقاله
Computational prediction of durable amorphous metal membranes for H2 purification
چکیده انگلیسی

Amorphous metals are interesting candidates as membranes for H2 purification. Identifying materials with high permeability for H2 remains a challenge in this field. We apply recently developed methods that combine first principles density functional theory calculations and statistical mechanics to make predictions of the properties of interstitial H in amorphous metals. Our calculations greatly expand the number of amorphous metals which have been considered as membranes, and predict several materials with promising properties.


► DFT calculations used to screen multiple amorphous metals as H2 selective membranes.
► Permeability of amorphous metal membranes is highly dependent on chemical composition.
► Calculations provide quantitative information to guide experimental fabrication of durable membranes.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Membrane Science - Volume 381, Issues 1–2, 30 September 2011, Pages 192–196
نویسندگان
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