Density functional study of Hg adsorption mechanisms on α-Fe2O3 with H2S

被引：37

作者：

Tao, Liu ^{[1
]}

Guo, Xin ^{[1
]}

Zheng, Chuguang ^{[1
]}

机构：

[1] Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China

来源：

PROCEEDINGS OF THE COMBUSTION INSTITUTE | 2013年 / 34卷

基金：

中国国家自然科学基金;

关键词：

Mercury; H2S; Adsorption; Reaction mechanism; alpha-Fe2O3; MERCURY REMOVAL; CARBON; SURFACE; OXIDATION; DISSOCIATION; COMBUSTION; SPECIATION; SORBENTS; ASH; GAS;

D O I：

10.1016/j.proci.2012.07.023

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

First-principle calculations based on the density functional theory are performed to clarify the Hg-0 adsorption reaction mechanism on an alpha-Fe2O3 surface with H2S in coal-utilizing facilities. Theoretical calculations based on the various adsorption mechanisms of H2S and Hg-0 on alpha-Fe2O3 are performed to investigate a realistic reaction pathway. The results demonstrate that the Eley-Rideal mechanism with Hg-0 adsorption on H2S/alpha-Fe2O3 surface is the most suitable reaction process, whereas the Mars-Maessen, Langmuir-Hinshelwood, and Eley-Rideal mechanisms with H2S adsorption on Hg-0/alpha-Fe2O3 surface are not possible in real reaction mechanisms. In addition, the potential energy diagram of H2S dissociation on alpha-Fe2O3 surface is provided. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

引用

页码：2803 / 2810

页数：8

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