Quantum Chemical Simulation of Reactions in a Nanogold–hydrogen–carbon-Oxide–oxygen System

The energy budget is calculated for the elementary steps involved in the reaction between carbon oxide and the gold hydride (H–Au–H) producing (HCO–Au–HCO). The hydride (H–Au–H) is formed by adsorption of H on the simplest negatively charged gold cluster, Au . A detailed mechanism is proposed for reaction between O and (HCO–Au–HCO), and the energy budget is calculated for the elementary steps involved in the production of (Au–CO), HO, and CO. Based on the calculated results, an explanation is proposed for the experimental data on interaction of hydrogen, carbon oxide, and oxygen with gold nanoparticles deposited on pyrolytic graphite. Since the gold nanoparticles located on graphite are negatively charged, the calculations are performed accordingly for negatively charged gold-containing particles.