摘要
采用密度泛函理论(DFT)第一性原理,分析了焦炉煤气中的主要腐蚀性物质H2S、HCN在铁基表面的吸附性质以及腐蚀分子与基体发生作用后的成键情况,并计算了吸附能和分波态密度(PDOS)。结果表明,H2S分子与Fe的表面相互作用要强于HCN分子,说明焦炉煤气中的H2S对铁基表面的腐蚀性较大。
Based on the first principle of Density Functional Theory（ DFT）,the absorbability of H2S and HCN,the main corrosive substance in COG on Fe-based surface are analyzed as well as the bonding situation after reaction between the corrosive molecule and the basal body. The energy of adsorption and partial density of states are also calculated. The result shows that the interaction between H2S molecule and Fe appears more intensive than the HCN molecule,which indicates the H2S in COG is much more corrosive to the Fe-based surface.
作者
邵瑞
白恒
Shao Rui;Bai Heng(Linhuan Coking Co.,Ltd.,Huaibei 235141,China;China University of Mining and Technology-,Xuzhou 221116,China)
出处
《燃料与化工》
2018年第5期43-47,共5页
Fuel & Chemical Processes
关键词
第一性原理
吸附能
分波态密度
The first principle
Energy of adsorption
Partial density of states
