Citation: Ye Xue, Ma Shenggui, Jiang Xia, Yang Zhishan, Jiang Wenju, Wang Hualin. The adsorption of acidic gaseous pollutants on metal and nonmetallic surface studied by first-principles calculation: A review[J]. Chinese Chemical Letters, ;2019, 30(12): 2123-2131. doi: 10.1016/j.cclet.2019.09.043 shu

The adsorption of acidic gaseous pollutants on metal and nonmetallic surface studied by first-principles calculation: A review

Ye Xue ^a ,
Ma Shenggui ^a,b ,
Jiang Xia ^a,b,*, ,
Yang Zhishan ^a,b ,
Jiang Wenju ^a,b ,
Wang Hualin ^b

a.
College of Architecture and Environment, Sichuan University, Chengdu 610065, China
b.
National Engineering Research Center for Flue Gas Desulfurization, Sichuan University, Chengdu 610065, China

xjiang@scu.edu.cn

Received Date: 21 July 2019
Revised Date: 17 September 2019
Accepted Date: 20 September 2019
Available Online: 23 December 2019

Figures(6)

The acidic gases such as SO₂, NO_x, H₂S and CO₂ are typical harmful pollutants and greenhouse gases in the atmosphere, which are also the main sources of PM_2.5. The most widely used method of treating these gas molecules is to capture them with different adsorption materials, i.e., metal and nonmetallic materials such as MnO₂, MoS₂ and carbon-based materials. And doping transition metal atoms in adsorption materials are beneficial to the gas adsorption process. The first-principles calculation is a powerful tool for studying the adsorption properties of contaminant molecules on different materials at the molecular and atomic levels to understand surface adsorption reactions, adsorption reactivity, and structureactivity relationships which can provide theoretical guidance for laboratory researches and industrial applications. This review introduces the adsorption models and surface properties of these gas molecules on metal and nonmetallic surfaces by first-principles calculation in recent years. The purpose of this review is to provide the theoretical guidance for experimental research and industrial application, and to inspire scientists to benefit from first-principles calculation for applying similar methods in future work.
- Acidic gases,
- Adsorption,
- Metals,
- Carbon-based materials,
- DFT
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沈阳化工大学材料科学与工程学院沈阳 110142