Probing room-temperature reactivity of H2S, SO2, and NO on the Li2MnO3 crystal surface by experimental and first-principles studies

This study delves into the surface reactivity of Li2MnO3 towards H2S, SO2 and NO gases at room temperature, employing both experimental and theoretical calculations. Li2MnO3 was synthesized using a conventional solid-state method. Then, Li2MnO3 was exposed to 100 ppm concentrations of the aforementi...

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Bibliographic Details
Published in:New journal of chemistry 2023-10, Vol.47 (39), p.18400-18410
Main Authors: Rajput, Kaptan, Hernández-Fontes, Carlos, Gupta, Nishesh Kumar, Mehta, Bijal R, Achary, Srungarpu N, Viltres, Herlys, Pfeiffer, Heriberto, Roy, Debesh R, Kim, Kwang Soo
Format: Article
Language:English
Subjects:
Adsorption
Chemisorption
Crystal surfaces
Electron transfer
Electrons
First principles
Gas-surface interactions
Gases
Mathematical analysis
Photoelectrons
Reactivity
Room temperature
Sulfur dioxide
Surface chemistry
X ray photoelectron spectroscopy
X-ray diffraction
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Summary:This study delves into the surface reactivity of Li2MnO3 towards H2S, SO2 and NO gases at room temperature, employing both experimental and theoretical calculations. Li2MnO3 was synthesized using a conventional solid-state method. Then, Li2MnO3 was exposed to 100 ppm concentrations of the aforementioned gases, with subsequent spectroscopic and X-ray diffraction analyses, revealing gas-surface interactions within a few atomic layers. X-Ray diffraction demonstrated minimal structural changes post-gas exposure, indicative of surface-level reactions. X-Ray photoelectron spectroscopy and theoretical calculations unveiled the dissociative adsorption of H2S, resulting in various oxidized sulphur species. H2S reactivity was most pronounced at Mn sites, where H2S donated electrons during the process. SO2 adsorption yielded sulphate species, facilitated by electron transfer to Mn-sites. Conversely, NO adsorption identified distinctive Li and Mn sites on the oxide surface. By combining experimental and theoretical insights, it has been confirmed that the chemisorption of these toxic gases over the Li2MnO3 surface is pertinent to their effective removal across temperature ranges. This work advances the utility of Li2MnO3 in diverse gas treatment applications.
ISSN:1144-0546
1369-9261
DOI:10.1039/d3nj04075e