A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases

The Journal of Physical Chemistry. a
David R Urban, Jennifer Wilcox

Abstract

Species of arsenic and selenium thought to be present in coal combustion flue gases were studied using density functional theory and a broad range of ab initio methods. At each level of theory, the calculated geometries and vibrational frequencies of each species as well as the reaction enthalpies of anticipated reactions were compared with experimental data where available. Comparisons between each calculation are given along with a discussion of the better performance of some theoretical calculations for a given species/reaction.

References

May 15, 2001·Environmental Science & Technology·R A Jadhav, L S Fan
Feb 19, 2004·Environmental Science & Technology·Mercedes Diaz-Somoano, M Rosa Martinez-Tarazona
Jul 21, 2004·Ecotoxicology and Environmental Safety·A Dennis Lemly
May 25, 2005·Chemosphere·E FulladosaI Villaescusa

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Citations

Jan 28, 2016·Journal of Molecular Modeling·Khaled A MouradMahmoud Korek
Jan 9, 2019·Journal of Molecular Modeling·Chan Zou, Chunbo Wang
Apr 10, 2021·Environmental Science and Pollution Research International·Jingxiang MaYanan Wei
Sep 7, 2017·The Journal of Physical Chemistry. a·Yaming FanLiangliang Li

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