Effect of Alkali Metal Elements on Nitric Oxide Chemisorption at the edge of Char: A DFT study

The effect of alkali metal elements on nitric oxide (NO) heterogeneous adsorption on the surface of char was investigated by density functional theory (DFT) calculations. Geometries of reactants and products are optimized at B3LYP/6-31G(d) level. Adsorptions of alkali metal atoms on the defective activate sites of char is chemical adsorption with lots of energies released. Energies released from adsorption of alkali metal atoms on char is Li>K>Na. It is found that chemisorption of NO could be enhanced by loading alkali metal atoms on char as the absolute value of adsorption energy increases. The catalytic activity for NO chemisorption is K>Na>Li. (C) 2019 The Authors. Published by Elsevier Ltd.