DFT studies on exposure of sulfur impregnated and sulfur functionalized activated carbon to Hg0 vapors

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry Pub Date : 2023-07-21 DOI:10.1080/17415993.2023.2236264

Hari Desai, A. Kannan

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引用次数: 0

Abstract

For removal of poisonous vapor emissions such as mercury, it is necessary to select suitable materials based on an understanding of their properties and interactions with the vapor. As mercury has a high affinity towards sulfur, it’s adsorption using sulfur-impregnated activated carbon was explored in this study. The impregnation of sulfur on activated carbon followed by the adsorption of Hg0 vapors was computationally investigated using DFT simulations. Sulfur adsorption was investigated on activated carbon with armchair edge, zigzag edge, and graphene surface. Sulfur adsorption was investigated on activated carbon with edge functional groups such as hydroxyl and carboxylic acid. Activated carbon with edge functional groups such as sulfonic acid, sulfenic acid, and sulfinic acid was further investigated for the adsorption of Hg0 vapors. Among the edge functional groups on the activated carbon, the hydroxyl group was most favored for sulfur adsorption and, subsequently, Hg0 vapors. This was quantified in terms of shortest bond lengths, strongest binding energies, and maximum charge transfer. Among the sulfur-containing functional groups on activated carbon, sulfenic acid was the most favored for the adsorption of Hg0 vapors. Transition state calculations were carried out, and a reaction pathway was proposed for the adsorption of Hg0 on sulfur-impregnated activated carbon. GRAPHICAL ABSTRACT

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硫浸渍和硫功能化活性炭暴露于Hg0蒸汽的DFT研究

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来源期刊

Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.10

自引率

9.10%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.