Unraveling the role of absorbed O/OH on methane total oxidation on Cu surface

The study of transition metal catalysts to catalyze CH4* combustion has become particularly important. To reveal the catalytic combustion mechanism of CH4* on the non-noble metal catalyst Cu, density functional theory (DFT) was used to calculate the catalytic combustion of methane on Cu cluster. The calculation results show that the optimal path of CH4 activation is CH4* + O* & RARR; CH3* + O* & RARR; CH2* + O* & RARR; CH* + O* & RARR; C* + OH*, and O plays a key role in CO2* formation. The optimal paths are CH4* + O* & RARR; CH3* + O* & RARR; CH2* + O* & RARR; CH* + O* & RARR; [C* + OH* & RARR; CHO* & RARR; CO* + H*]/[C* + O* & RARR; CO*] & RARR; CO2*. These results could provide deep insights into methane total oxidation mechanisms at an atomic level.