Adopting chitosan supported Ag and Ag2O nano-clusters for catalytic hydrogenation of CO2 to formic acid: A quantum semi-empirical calculation

Abstract

This study's objective is to examine the potential of the chitosan-supported Ag and Ag2O nanoparticles on the reduction of CO2. The transition state of the reduction reaction was systematically calculated using the nudged elastic band and the semi-empirical tight-binding calculations. It is found that the large charge polarization on the Ag and Ag2O nanoclusters can modulate chitosan's surface reactivity. The formation of the metal hydrates is the rate-determining step for reducing CO2. The calculated activation energy of the order of 1.5 eV demonstrates that Ag and Ag2O /chitosan could be used as catalysts for converting to CO2 formic acid.