α-Fe2O3(001)及其掺杂表面吸附As2O3机制的密度泛函理论

doi:10.11918/202109143

首页 > 过刊浏览>2022年第54卷第7期 >20-28. DOI:10.11918/202109143

α-Fe2O3(001)及其掺杂表面吸附As2O3机制的密度泛函理论
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                        10.11918/202109143
                    
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作者单位:(1. 山东大学 能源与动力工程学院, 高效节能及储能技术与装备山东省工程实验室,济南 250061; 2. 佐治亚理工学院布鲁克贝尔可持续发展学院,佐治亚 亚特兰大 30332; 3. 齐鲁工业大学(山东省科学院) 新材料研究所, 济南 250014)
作者简介:刘思彤(1999—),女,硕士研究生； 牛胜利(1983—),男,教授,博士生导师
通讯作者:牛胜利,nsl@sdu.edu.cn, 朱英,zhuyingee@163.com
中图分类号:TQ534
基金项目:山东省重大科技创新工程(2019JZZY020305)； 齐鲁工业大学(山东省科学院)科教产融合创新试点工程(2020KJC-ZD12)

Density functional theory of the adsorption mechanism of As₂O₃ on α-Fe₂O₃(001) and its doped surface

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(1. Shandong Engineering Laboratory for High-efficiency Energy Conservation and Energy Storage Technology & Equipment, School of Energy and Power Engineering, Shandong University, Jinan 250061, China; 2. Brook Byers Institute for Sustainable Systems and School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA, 30332, United States;3. Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Science), Jinan 250014, China)

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摘要:

为提高催化剂抗砷能力,采用密度泛函理论（DFT）方法研究As₂O₃在α-Fe₂O₃(001)表面的吸附行为以及掺杂Mo、Mn、Ni对α-Fe₂O₃(001)表面As₂O₃吸附行为的影响。建立As₂O₃在α-Fe₂O₃(001)表面吸附模型和Mo、Mn、Ni掺杂的吸附模型,计算As₂O₃在催化剂表面的吸附能,分析成键态密度以及掺杂前后的As₂O₃在α-Fe₂O₃(001)表面的电荷布局。结果表明:这4种体系均发生电子转移,Mo掺杂活化了As₂O₃分子,使得As₂O₃倾向于吸附在Mo活性位点上,保护了Fe活性位点,增强α-Fe₂O₃抗砷中毒能力；Mn、Ni掺杂后As₂O₃反应活性低于掺杂前,抑制了As与掺杂剂的吸附,导致Fe位点更易中毒,不利于之后的NH₃-SCR反应。

Abstract:

In this paper, density functional theory (DFT) method is used to study the adsorption behavior of As₂O₃ on α-Fe₂O₃(001) surface and the influence of doping Mo, Mn and Ni on the adsorption behavior of As₂O₃ on α-Fe₂O₃(001) surface. The adsorption model of As₂O₃ on the surface of α-Fe₂O₃(001) and the adsorption model of Mo, Mn and Ni doping were established. The adsorption energy of As₂O₃ on the catalyst surface was calculated. The density of bonding states and the charge layout of As₂O₃ on the surface of α-Fe₂O₃(001) before and after doping are analyzed. Electron transfer occurs in the four systems. Mo doping activates As₂O₃ molecules, makes As₂O₃ tend to be adsorbed on Mo active sites, protects Fe active sites, and enhances the anti-arsenic poisoning ability of α-Fe₂O₃. After Mn and Ni doping, the reaction activity of As₂O₃ is lower than before, which inhibits the adsorption of As₂O₃ and increases the poisoning effect of the catalyst, which is not conducive to the subsequent NH₃-SCR reaction.

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刘思彤,牛胜利,韩奎华,李英杰,王永征,路春美,王栋,朱英.α-Fe₂O₃(001)及其掺杂表面吸附As₂O₃机制的密度泛函理论[J].哈尔滨工业大学学报,2022,54(7):20. DOI:10.11918/202109143

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收稿日期:2021-09-30
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在线发布日期: 2022-06-06
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