Complete reaction mechanisms of mercury oxidation on halogenated activated carbon

© 2016 Elsevier B.V. The reaction mechanisms of mercury (Hg) adsorption and oxidation on halogenated activated carbon (AC) have been completely studied for the first time using density functional theory (DFT) method. Two different halogenated AC models, namely X-AC and X-AC-X (X = Cl, Br, I), were a...

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Main Authors: Chompoonut Rungnim, Vinich Promarak, Supa Hannongbua, Nawee Kungwan, Supawadee Namuangruk
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Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/55861
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-558612018-09-05T03:02:37Z Complete reaction mechanisms of mercury oxidation on halogenated activated carbon Chompoonut Rungnim Vinich Promarak Supa Hannongbua Nawee Kungwan Supawadee Namuangruk Environmental Science © 2016 Elsevier B.V. The reaction mechanisms of mercury (Hg) adsorption and oxidation on halogenated activated carbon (AC) have been completely studied for the first time using density functional theory (DFT) method. Two different halogenated AC models, namely X-AC and X-AC-X (X = Cl, Br, I), were adopted. The results revealed that HgX is found to be stable-state on the AC edge since its further desorption from the AC as HgX, or further oxidation to HgX2, are energetically unfavorable. Remarkably, the halide type does not significantly affect the Hg adsorption energy but it strongly affects the activation energy barrier of HgX formation, which obviously increases in the order HgI < HgBr < HgCl. This trend coincides with the experimental observations which reported the efficiency of halogen impregnated AC for Hg elimination significantly decreases as I-AC > Br-AC > Cl-AC. Thus, the study of the complete reaction mechanism is essential because the adsorption energy can not be used as a guideline for the rational material design in the halide impregnated AC systems. The activation energy is an important descriptor for the predictions of sorbent reactivity to the Hg oxidation process. 2018-09-05T03:02:37Z 2018-09-05T03:02:37Z 2016-06-05 Journal 18733336 03043894 2-s2.0-84959335928 10.1016/j.jhazmat.2016.02.033 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84959335928&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55861
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Environmental Science
spellingShingle Environmental Science
Chompoonut Rungnim
Vinich Promarak
Supa Hannongbua
Nawee Kungwan
Supawadee Namuangruk
Complete reaction mechanisms of mercury oxidation on halogenated activated carbon
description © 2016 Elsevier B.V. The reaction mechanisms of mercury (Hg) adsorption and oxidation on halogenated activated carbon (AC) have been completely studied for the first time using density functional theory (DFT) method. Two different halogenated AC models, namely X-AC and X-AC-X (X = Cl, Br, I), were adopted. The results revealed that HgX is found to be stable-state on the AC edge since its further desorption from the AC as HgX, or further oxidation to HgX2, are energetically unfavorable. Remarkably, the halide type does not significantly affect the Hg adsorption energy but it strongly affects the activation energy barrier of HgX formation, which obviously increases in the order HgI < HgBr < HgCl. This trend coincides with the experimental observations which reported the efficiency of halogen impregnated AC for Hg elimination significantly decreases as I-AC > Br-AC > Cl-AC. Thus, the study of the complete reaction mechanism is essential because the adsorption energy can not be used as a guideline for the rational material design in the halide impregnated AC systems. The activation energy is an important descriptor for the predictions of sorbent reactivity to the Hg oxidation process.
format Journal
author Chompoonut Rungnim
Vinich Promarak
Supa Hannongbua
Nawee Kungwan
Supawadee Namuangruk
author_facet Chompoonut Rungnim
Vinich Promarak
Supa Hannongbua
Nawee Kungwan
Supawadee Namuangruk
author_sort Chompoonut Rungnim
title Complete reaction mechanisms of mercury oxidation on halogenated activated carbon
title_short Complete reaction mechanisms of mercury oxidation on halogenated activated carbon
title_full Complete reaction mechanisms of mercury oxidation on halogenated activated carbon
title_fullStr Complete reaction mechanisms of mercury oxidation on halogenated activated carbon
title_full_unstemmed Complete reaction mechanisms of mercury oxidation on halogenated activated carbon
title_sort complete reaction mechanisms of mercury oxidation on halogenated activated carbon
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84959335928&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/55861
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