Effects ofCO₂/NO/SO₂in flue gas on selenium adsorption on carbonaceous surface

Abstract

The effects of different flue gas compositions (CO 2 , NO, and SO 2 ) on selenium (Se) adsorption mechanism over carbonaceous surface (CS) were explored using density functional theory (DFT). Considering weak interaction in the adsorption process, B3LYP-D3/6-31G(d) was employed to conduct geometry optimization and frequency calculations, and B3LYP-D3/6-311+G(d, p) was