Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases

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.

Emerging single atom catalysts in gas sensors

“…Other SA materials were applied in some important study. [138][139][140][141] For instance, Mushtaq and Tit studied the effect of the Mn SACs embedded in the C 2 N nanobelt on the adsorption properties. 140 The results showed that SAC-Mn altered chemisorption processes with all tested gas molecules except N 2 .…”

“…[138][139][140][141] For instance, Mushtaq and Tit studied the effect of the Mn SACs embedded in the C 2 N nanobelt on the adsorption properties. 140 The results showed that SAC-Mn altered chemisorption processes with all tested gas molecules except N 2 . The enhancement of selectivity could be attributed to the enhancements in binding energy and charge transfer and the reduction in magnetization.…”

Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor

“…Similarly, cocoordinated iron and nitrogen doped graphene (FeN/G) possess FeN 4 moieties in the structure utilized for higher desired activity. Theoretically, these structures based on divacancy moieties have been explored for catalytic [51][52][53][54], electronic and magnetic properties [55,56]. However, to the best of our knowledge, MN 4 C 4 have not been investigated for gas sensing applications.…”

Synergetic effects of combining TM single- and double-atom catalysts embedded in C2N on inducing half-metallicity: DFT study

“…Another subsequent article by the same group of researchers [6] reported their successful embedment of TM atoms into the big pores of C 2 N in forms of single-atom catalyst (SAC) and double-atom catalyst (DAC). The functionalization of C 2 N has made this material strategic with potential of applications in several fields comprising (a) nano-electronics: C 2 N monolayer (ML) was proposed for metal-oxidesemiconductor field-effect transistor (MOSFET) [12]; (b) photonics: C 2 N van der Waals-based heterostructures have been used with enhanced quantum efficiency [13]; (c) batteries: C 2 N was found suitable for metal-ion batteries in general and lithium-sulfur batteries in particular [5,[14][15][16]; (d) energy-storage: C 2 N possesses an enhanced uptake capacity in hydrogen storage [17,18]; (e) gas-sensing: selective detection of toxic gases [19,20]; (f) bio-sensing: it was proposed for sensing diabetes mellitus [21]; and (g) spintronics: half-metallicity can be hosted in TMdoped C 2 N and thus explored in spintronic-device applications [22,23].…”