Theoretic research on the adsorption and oxidation mechanism of mercury

doi:10.16085/j.issn.1000-6613.2017-0299

Abstract

Abstract: Theoretic researches on the adsorption of mercury can lead to a deep understanding about the removal of mercury on different adsorbents from the electronic and atomic scale. It is helpful for designing and synthesizing more effective adsorbents for the removal of mercury. This review is devoted to the progress made in recent years in theoretical calculation about mercury removal by noble metal adsorbents, metal oxide adsorbents, activated carbon adsorbents and the research progress of modification. The heterogeneous oxidation mechanisms of mercury on Pd (100) surface and different metal oxide adsorbents were summarized. Second metal doping, suitable carriers and surface modification will increase mercury removal activity. The kinds of metal modified activated carbon and metal loading amount will affect mercury removal activity. The oxidation mechanisms varied with catalysts or atmosphere. Finally, future research directions were proposed, involving exploring the effects of NO, SO₂, H₂O and several gases simultaneous on mercury removal activity, effects of molecular sieves and other carriers on mercury removal activity, and mercury oxidation by molecular dynamics simulation. Finally, pointing out atmosphere, the carriers, molecular dynamics still need further research.

Key words: computational chemistry, adsorbents, activated carbon, mercury, mechanism

摘要： 通过理论方法研究汞的吸附，可以从电子和原子水平对不同吸附剂的汞脱除形成深刻认识，从而指导设计合成更加高效的汞脱除吸附剂。本文介绍了近年来贵金属吸附剂、金属氧化物吸附剂、活性炭吸附剂在脱汞方面的理论计算及其改性研究进展，概述了汞在Pd（100）面以及不同金属氧化物吸附剂表面的非均相氧化机理。指出第二金属掺杂、合适的载体、吸附剂表面结构改性会提高吸附剂的脱汞性能；金属改性活性炭的金属种类以及负载量都会影响脱汞性能；不同吸附剂不同气氛下汞的氧化机理不同。最后结合国内外的研究现状，指出了NO、SO₂、H₂O等气体以及多种气体同时作用对脱汞性能的影响、分子筛等载体对脱汞性能的影响、从分子动力学模拟汞的氧化需要进一步深入研究。

关键词: 化学计算, 吸附剂, 活性炭, 汞, 机理

CLC Number:

X511

CHEN Botao, HAN Lina, CHANG Liping, WANG Jiancheng. Theoretic research on the adsorption and oxidation mechanism of mercury[J]. Chemical Industry and Engineering Progress, 2017, 36(S1): 436-441.

陈博陶, 韩丽娜, 常丽萍, 王建成. 汞的吸附及氧化机理的理论研究进展[J]. 化工进展, 2017, 36(S1): 436-441.

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