The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates
The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates
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不同石墨烯基单原子铁催化剂上汞物种的吸附特性
DOI：
10.1016/j.apsusc.2018.06.031
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发表时间：
2018-10
影响因子：
6.7
通讯作者：
Yan W.
中科院分区：
文献类型：
--
作者：
Yang W.;Gao Z.;Ding Xun-Lei;Lv G.;Yan W.
燃煤电厂所造成的汞污染已引起全球关注，开发低成本的汞污染控制技术势在必行。石墨烯基单原子铁催化剂（Fe/GS）具有高催化活性和高选择性，是一种很有前途的汞污染去除材料。采用第一性原理计算方法系统研究了汞在不同石墨烯基单原子铁催化剂上的吸附特性。结果表明，石墨烯基基底的支撑效应对汞物种的吸附特性有显著影响，通过电子结构分析可以很好地理解支撑效应。Fermi软度可以很好地描述Fe/GS的吸附活性，可以作为设计和优化新材料的指标。Fe/GS可能是一种新型的除汞材料，温度对汞的形态吸附有抑制作用。此外，该研究结果为汞的吸附和氧化提供了新的视角，并为进一步研究石墨烯基单原子催化剂的载体效应奠定了基础。
Mercury (Hg) pollution caused by coal-fired power plants has raised global concerns, and it is imperative for developing a new low cost technology to control Hg emissions. Single atom iron catalyst with graphene-based substrates (Fe/GS) which has high catalytic activity and high selectivity is a promising material for removal of mercury pollution. The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates were investigated systematically using first-principles calculation. It is found that the support effects of graphene-based substrates have a significant influence on adsorption characteristic of mercury species, and the support effects can be well understood through electronic structure analysis. Fermi softness is a good descriptor for adsorption activity of Fe/GS which can be an indicator for design and optimization of new materials. Fe/GS may be a new material for removal of Hg0pollutant, and the temperature has an inhibitory effect on mercury species adsorption. Furthermore, the findings can provide a novel perspective for adsorption and oxidation of Hg and lay a foundation for the further study of graphene-based support effects in single atom catalysts.
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影响因子：
7.4
作者：
Yewen Tan;R. Mortazavi;Bob Dureau;M. Douglas
通讯作者：
Yewen Tan;R. Mortazavi;Bob Dureau;M. Douglas
DOI：
10.1080/10473289.1999.10463975
发表时间：
1999
影响因子：
2.7
作者：
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