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

Autor: Rajput, Kaptan, Hernández-Fontes, Carlos, Gupta, Nishesh Kumar, Mehta, Bijal R., Achary, Srungarpu N., Viltres, Herlys, Pfeiffer, Heriberto, Roy, Debesh R., Kim, Kwang Soo
Předmět:
Zdroj: New Journal of Chemistry; 10/21/2023, Vol. 47 Issue 39, p18400-18410, 11p
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index