Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study

© the Owner Societies 2020. Hydrogen sulfide (H2S) leads to corrosion in transport lines and poisoning of many catalysts. Meanwhile, H2S is an inexhaustible potential source of hydrogen, which is a very valuable chemical reagent and an environmentally friendly energy product. Therefore, removal of H...

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Main Authors: Tanabat Mudchimo, Suparada Kamchompoo, Yuwanda Injongkol, Rattanawalee Rattanawan, Nawee Kungwan, Siriporn Jungsuttiwong
Format: Journal
Published: 2020
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/70371
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spelling th-cmuir.6653943832-703712020-10-14T08:48:49Z Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study Tanabat Mudchimo Suparada Kamchompoo Yuwanda Injongkol Rattanawalee Rattanawan Nawee Kungwan Siriporn Jungsuttiwong Chemistry Physics and Astronomy © the Owner Societies 2020. Hydrogen sulfide (H2S) leads to corrosion in transport lines and poisoning of many catalysts. Meanwhile, H2S is an inexhaustible potential source of hydrogen, which is a very valuable chemical reagent and an environmentally friendly energy product. Therefore, removal of H2S and producing hydrogen gas using potential catalysts has been intensively studied, according to the equation: H2S(g) + CO(g) → COS(g) + H2(g). In this study, hydrogen sulfide (H2S) decomposition in the presence of CO over transition metal-doped ZSM-12 clusters (TM-ZSM-12) has been investigated based on DFT calculations at the B3LYP-D3/6-31G(d,p) level. The calculation results reveal that the proposed reaction mechanism is controlled by 4 key steps, (i) hydrogen dissociation (Ea1= +0.04 eV for the 1st hydrogen andEa2= +0.22 eV for the 2nd hydrogen), (ii) COS desorption (the rate-determining step of this H2S removal process,Edes= +1.18 eV), (iii) hydrogen diffusion to the transition metal with an energy barrier (Ea3) of +0.62 eV, and (iv) the H2formation step (Ea4= +0.94 eV). Our results indicate that in the presence of CO, the Cu-ZSM-12 cluster has a potential application as a highly active catalyst for H2S removal together with hydrogen production. 2020-10-14T08:28:29Z 2020-10-14T08:28:29Z 2020-09-21 Journal 14639076 2-s2.0-85091191587 10.1039/d0cp02480e https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85091191587&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/70371
institution Chiang Mai University
building Chiang Mai University Library
continent Asia
country Thailand
Thailand
content_provider Chiang Mai University Library
collection CMU Intellectual Repository
topic Chemistry
Physics and Astronomy
spellingShingle Chemistry
Physics and Astronomy
Tanabat Mudchimo
Suparada Kamchompoo
Yuwanda Injongkol
Rattanawalee Rattanawan
Nawee Kungwan
Siriporn Jungsuttiwong
Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study
description © the Owner Societies 2020. Hydrogen sulfide (H2S) leads to corrosion in transport lines and poisoning of many catalysts. Meanwhile, H2S is an inexhaustible potential source of hydrogen, which is a very valuable chemical reagent and an environmentally friendly energy product. Therefore, removal of H2S and producing hydrogen gas using potential catalysts has been intensively studied, according to the equation: H2S(g) + CO(g) → COS(g) + H2(g). In this study, hydrogen sulfide (H2S) decomposition in the presence of CO over transition metal-doped ZSM-12 clusters (TM-ZSM-12) has been investigated based on DFT calculations at the B3LYP-D3/6-31G(d,p) level. The calculation results reveal that the proposed reaction mechanism is controlled by 4 key steps, (i) hydrogen dissociation (Ea1= +0.04 eV for the 1st hydrogen andEa2= +0.22 eV for the 2nd hydrogen), (ii) COS desorption (the rate-determining step of this H2S removal process,Edes= +1.18 eV), (iii) hydrogen diffusion to the transition metal with an energy barrier (Ea3) of +0.62 eV, and (iv) the H2formation step (Ea4= +0.94 eV). Our results indicate that in the presence of CO, the Cu-ZSM-12 cluster has a potential application as a highly active catalyst for H2S removal together with hydrogen production.
format Journal
author Tanabat Mudchimo
Suparada Kamchompoo
Yuwanda Injongkol
Rattanawalee Rattanawan
Nawee Kungwan
Siriporn Jungsuttiwong
author_facet Tanabat Mudchimo
Suparada Kamchompoo
Yuwanda Injongkol
Rattanawalee Rattanawan
Nawee Kungwan
Siriporn Jungsuttiwong
author_sort Tanabat Mudchimo
title Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study
title_short Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study
title_full Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study
title_fullStr Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study
title_full_unstemmed Removal of H<inf>2</inf>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study
title_sort removal of h<inf>2</inf>s to produce hydrogen in the presence of co on a transition metal-doped zsm-12 catalyst: a dft mechanistic study
publishDate 2020
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85091191587&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/70371
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