Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 35, Pages 19877-19887Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp02480e
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Funding
- Program Management Unit for Human Resources AMP
- Institutional Development, Research and Innovation [B05F630099]
- Department of Chemistry, Ubon Ratchathani University
- Chiang Mai University
- Thailand Toray Science Foundation
- Royal Golden Jubilee PhD Program [PHD/0201/2557]
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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) + H-2(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 (E-a1= +0.04 eV for the 1st hydrogen andE(a2)= +0.22 eV for the 2nd hydrogen), (ii) COS desorption (the rate-determining step of this H2S removal process,E-des= +1.18 eV), (iii) hydrogen diffusion to the transition metal with an energy barrier (E-a3) of +0.62 eV, and (iv) the H(2)formation step (E-a4= +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.
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