Abstract
Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on the adsorption properties as an attempt to achieve selectivity. Many gases (e.g., CO, CO2, H2, H2O, H2S, N2 and O2) of interest to energy and environmental applications were tested. The results show that SAC-Mn alters chemisorption processes with all gas molecules except N2. Clear adsorption selectivity is obtained towards oxidizing CO, CO2 and O2 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, C2N-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.
Highlights
Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on the adsorption properties as an attempt to achieve selectivity
The single-atom catalyst (SAC) and double-atom catalyst (DAC) nanostructures have been experimentally achieved in metal oxides and in C 2N and shown very enhanced catalytic activity towards several toxic gas reduction
Liu and coworkers presented a combination of electrochemical measurements and DFT calculations to study and compare the catalytic activity of MnN4 to FeN4 embedded in graphene in inducing the oxygen reduction reaction (ORR)
Summary
Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on the adsorption properties as an attempt to achieve selectivity. Liu and coworkers presented a combination of electrochemical measurements and DFT calculations to study and compare the catalytic activity of MnN4 to FeN4 embedded in graphene in inducing the oxygen reduction reaction (ORR). They clearly demonstrated the superiority of M nN4 catalyst[37]. The scope of the present work is to study the effect of a magnetic SAC-Mn embedded in C 2N nanoribbon on the adsorption of seven gases of energy and environmental interest (e.g., CO, C O2, H2, H2O, H2S, N2 and O2) using the state-of-the-art DFT based on VASP.
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