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

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

更新时间：2026-10-22

- Density functional theory of the adsorption mechanism of As2O3 on α-Fe2O3(001) and its doped surface
- Vol. 54, Issue 7, Pages: 20-28(2022)
- 作者机构：
  
  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. Shandong Engineering Laboratory for High-efficiency Energy Conservation and Energy Storage Technology & Equipment, School of Energy and Power Engineering, Shandong University,Jinan,China,250061
  3. 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
  4. Brook Byers Institute for Sustainable Systems and School of Civil and Environmental Engineering, Georgia Institute of Technology,GA,Atlanta,United States,30332
  5. 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：
- 基金信息：
- DOI：10.11918/202109143
  CLC： TQ534
- Published：2022
- 稿件说明：
移动端阅览
LIU Sitong, NIU Shengli, HAN Kuihua, et al. Density functional theory of the adsorption mechanism of As2O3 on α-Fe2O3(001) and its doped surface[J]. 2022, 54(7): 20-28.
DOI：

LIU Sitong, NIU Shengli, HAN Kuihua, et al. Density functional theory of the adsorption mechanism of As2O3 on α-Fe2O3(001) and its doped surface[J]. 2022, 54(7): 20-28. DOI： 10.11918/202109143.

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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