کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1636053 | 1516948 | 2016 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principle calculations of interaction of O2 with pyrite, marcasite and pyrrhotite surfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy of O2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O2 molecules adsorbed on pyrite, marcasite and pyrrhotite surfaces are all dissociated. The oxygen atoms and surface atoms of pyrite, marcasite and pyrrhotite surfaces have different bonding structures. Due to more atoms on pyrrhotite and marcasite surfaces interaction with oxygen atoms, the adsorption energies of O2 on pyrrhotite and marcasite surfaces are larger than that on pyrite surface. Larger values of Mulliken populations for O-Fe bond of pyrrhotite surface result in relative larger adsorption energy compared with that on marcasite surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Transactions of Nonferrous Metals Society of China - Volume 26, Issue 2, February 2016, Pages 519-526
Journal: Transactions of Nonferrous Metals Society of China - Volume 26, Issue 2, February 2016, Pages 519-526
نویسندگان
Cui-hua ZHAO, Jian-hua CHEN, Yu-qiong LI, Ye CHEN, Wei-zhou LI,