Study of CO adsorption on perfect and defective pyrite (100) surfaces by density functional theory

作     者：Yudong Du Wenkai Chen Yongfan Zhang Xin Guo 

作者机构：Department of Chemistry Fuzhou University Fuzhou 350108 Fujian China： State Key Laboratory of Coal Combustion Huazhong University of Science and Technology Wuhan 410074 Hubei China 

出 版 物：《Journal of Natural Gas Chemistry》 (天然气化学杂志（英文版）)

年 卷 期：2011年第20卷第1期

页      面：60-64页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China (No 90922022) the NCETFJ Program (No. HX2006-103) the Science and Technology Foundation of Fujian Education Bureau (No. JA08019) the Foundation of State Key Laboratory of Coal Combustion (No. FSKLCC0814) 

主　　题：density functional theory carbon monoxide FeS 2 (100) sulfur vacancy adsorption 

摘      要：First-principles calculations based on density functional theory （DFT） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the perfect and defective FeS 2 （100） surfaces. The defective Fe 2 S（100） surfaces are caused by sulfur deficiencies. Slab geometry and periodic boundary conditions are employed with partial relaxations of atom positions in calculations. Two molecular orientations, Cand O-down, at various distinct sites have been considered. Total energy calculations indicated that no matter on perfect or deficient surfaces, the Fe position is relatively more favored than the S site with the predicted binding energies of 120.8 kJ/mol and 140.8 kJ/mol, respectively. Moreover, CO was found to be bound to Fe atom in vertical configuration. The analysis of density of states and vibrational frequencies before and after adsorption showed clear changes of the C–O bond.