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催化学报  2011 

甲醛在FeS2(100)完整与S-缺陷表面吸附的理论研究

DOI: 10.3724/SP.J.1088.2011.01251, PP. 1046-1050

Keywords: 密度泛函理论,二硫化铁(100),完整晶面,S-缺陷表面,甲醛分子,吸附

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Abstract:

?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.

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