کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
635326 | 1456098 | 2011 | 5 صفحه PDF | دانلود رایگان |

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.
Journal: Journal of Membrane Science - Volume 381, Issues 1–2, 30 September 2011, Pages 192–196