Magnetic single atom catalyst in C(2)N to induce adsorption selectivity toward oxidizing gases

Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C(2)N nanoribbon (C(2)N-NR) on the adsorption properties as an attempt to achieve selectivity. Many gases (e.g., CO, CO(2), H(2), H(2)O, H(2)S, N(2) and O(2)) of interest to energy and environmental applications were tested. The results show that SAC-Mn alters chemisorption processes with all gas molecules except N(2). Clear adsorption selectivity is obtained towards oxidizing CO, CO(2) and O(2) molecules as evidenced by the enhancements in binding energy and charge transfer and the reduction in magnetization. While the SAC-Mn contributes predominantly to Fermi-energy region with spin-down states, the strong binding to oxidizing molecules introduces there more spin-up states to compromise and reduce the magnetization. Hence, C(2)N-NR:Mn is proposed to be used as platform for gas sensor (if combined with magnetic sensor) to yield high selectivity toward these latter gases.