کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425760 1395865 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio studies of hydrogen desorption from low index magnesium hydride surface
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio studies of hydrogen desorption from low index magnesium hydride surface
چکیده انگلیسی

The low index Magnesium hydride surfaces, MgH2(0 0 1) and MgH2(1 1 0), have been studied by ab intio Density Functional Theory (DFT) calculations. It was found that the MgH2(1 1 0) surface is more stable than MgH2(0 0 1) surface, which is in good agreement with the experimental observation. The H2 desorption barriers vary depending on the crystalline surfaces that are exposed and also the specific H atom sites involved - they are found to be generally high, due to the thermodynamic stability of the MgH2 system, and are larger for the MgH2(0 0 1) surface. The pathway for recombinative desorption of one in-plane and one bridging H atom from the MgH2(1 1 0) surface was found to be the lowest energy barrier amongst those computed (172 KJ/mol) and is in good agreement with the experimental estimates.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 9, 1 May 2006, Pages 1854-1859
نویسندگان
, , , ,