Nitrogen oxides and sulfur dioxides are the major sources that cause air pollution. First-principles derived rational ideas for efficiently designing the metal-oxide based adsorbents for NO2 and SO2 capture will be introduced in this presentation. Two different approaches to improve the performance of the adsorbents for NO2 ad SO2 capture are used. More importantly, the major factors for tuning the performance as promising NO2 and SO2 adsorbents will be systematically presented using the charge analysis.

Using first-principles density functional theory to understand NO2 and SO2 adsorption on metal oxide surfaces

ACS Spring Meeting 2021

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