Abstract
The oxidation of CH4 has been investigated in the presence and absence of the atomic Au- ion catalyst. We have employed the first principles density functional theory (DFT) and dispersion-corrected DFT calculations for the transition state on the Au- ion and analyzed the thermodynamics properties of the reactions as well. Our results demonstrate that atomic gold anions could be used to catalyze CH4 into valuable industrial products without the emission of CO2, thereby making gold extremely valuable. The fundamental mechanism involves breaking the C-H bond through the formation of the anionic Au-(CH4) molecular complex permitting the oxidation of CH4 to methanol at the temperature of 325 K which is below that of CO2 emission. Potentially, this could significantly impact the quality of our environment.