Identification of potential metal oxides for NO ₂ capture: A density functional theory study

Air pollution issues have become inevitable, and it is necessary to prepare ways to prevent them from eventually affecting human health. This study thermodynamically investigated the NO 2 capture materials based on metal oxide systems using first‐principles approaches. In particular, the NO 2 capture performances of the seven compounds CaO, MnO, NiO, SrO, BaO, TiO 2 , and SnO 2 were assessed. Herein, BaO and SrO were found to possess the ability to capture NO 2 until the temperature of 757 and 691 K, respectively, at pressures of 0.001‐bar NO 2 and 0.01‐bar O 2 . Furthermore, NO 2 adsorption on a BaO–SrO alloy system was systematically analyzed. The NO 2 adsorption strength on the alloy was found to be −1.732 eV, indicating that NO 2 is chemisorbed on this system. Bader charge results also demonstrated the interactions between the NO 2 adsorbate and the BaO/SrO/BaO(1 0 0) adsorbent.