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DFT study of influences of As, Co and Ni impurities on pyrite (1 0 0) surface oxidation by O2 molecule

✍ Scribed by Yu-Qiong Li; Jian-Hua Chen; Jin Guo


Book ID
113554945
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
446 KB
Volume
511
Category
Article
ISSN
0009-2614

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The different adsorption possibilities of thiophene (C 4 H 4 S) on the Ni(1 1 0) surface have been studied using first principle local-density-functional calculations, with the Vienna ab initio simulation package, which is based on a plane wave basis set and projector augmented wave potentials. For