Transition metal atoms isolated in the surfaces of nitrogen-doped carbon have demonstrated excellent thermocatalytic and electrocatalytic performance, most notably in reactions involving oxygen. In the current work, the low temperature thermocatalytic oxidation of carbon monoxide was studied over Co atoms isolated in a nitrogen-doped carbon support. Steady-state isotopic transient kinetic analysis revealed a high turnover frequency of the reaction at 273 K with a simultaneous low surface coverage of reactive intermediates leading to CO<sub>2</sub>. A new proposed reaction path for low temperature CO oxidation on these unique materials is consistent with the observed kinetics of the reaction (orders of reaction and apparent activation energy), the calculated energetics of elementary steps evaluated by density functional theory and the reaction progress followed by ab initio molecular dynamics.

Oxidation catalysis by isolated Co atoms in N-doped carbon

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