中文摘要：

运用密度泛函理论广义梯度近似的PBE方法结合周期平板模型,研究了HCHO分子在FeS2（100）完整与S-缺陷表面的吸附.结果表明,在两种表面上,HCHO均通过O原子与两个表面作用：稳定吸附于完整表面Fe-top位（Fe五配位）;而在S-缺陷表面则存在两种稳定吸附模式,即HCHO分别与表面的一个和两个四配位Fe成键.对体系的态密度、轨道电荷布居和红外振动频率的分析发现,HCHO在吸附过程中从FeS2（100）表面获得电子,吸附后羰基振动频率发生红移,C=O键长伸长,羰基被削弱.

英文摘要：

The adsorption of HCHO molecules on perfect and S-deficient FeS2（100） surfaces was studied with a periodic slab model by Perdue-Burke-Ernzerhof approach of General Gradient Approximation within the framework of the density functional theory.The calculated results show that HCHO reacted with both surfaces through the O atom.HCHO adsorbed aslant on the Fe-top site on the perfect surface,while there were two stable structures for HCHO on the S-deficient surface,where HCHO bonded with one and two fourfold-coordinate Fe cations,respectively.The calculation of density of states,Mulliken population,and vibrational frequencies of the adsorption systems indicated that the electrons transferred from the substrate to HCHO,and the bond of C=O was elongated and weakened.