• adsorption of so2 and no2 on zro2 (1 1 0) surface: density functional theory and molecular dynamic simulation studies

    نویسندگان :
    جزئیات بیشتر مقاله
    • تاریخ ارائه: 1401/12/01
    • تاریخ انتشار در تی پی بین: 1401/12/01
    • تعداد بازدید: 212
    • تعداد پرسش و پاسخ ها: 0
    • شماره تماس ژورنال: 989360221112

    adsorption of so2 and no2 on zro2 (1 1 0) surface: density functional theory and molecular dynamic simulation studies

    in order to save the environment, there is an urgent need for control measures due to the rapidly rising concentration of greenhouse gases in the atmosphere. density functional theory (dft) and molecular dynamic simulation investigations were used in this study to examine the adsorption characteristics of so2 and no2 on zirconia surface. several global reactivity parameters where analyzed as part of the dft calculations.

    compared to no2 (δe = 6.424ev), the zirconia surface is substantially more sensitive to so2 (δe = 5.415ev) capture, according to the observed dft data. the findings of the quenched molecular dynamic simulations also showed that so2 (eads = -66.23kcal/mol) is more likely to adsorb on zirconia surface than no2 (eads = -57.50kcal/mol), despite the fact that both molecules obey the physical adsorption mechanism. so2 and no2 respectively bond to the zro2 (1 1 0) surface due to the two molecules' favorable orientation, which is parallel to the surface with angles pointing upward. zirconium oxide can find use as an effective adsorbent for the removal of so2 and no2 gases from air environments because of these discoveries.

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