Singly Dispersed Bimetallic Sites as Stable and Efficient Single-Cluster Catalysts for Activating N<sub>2</sub> and CO<sub>2</sub>
Ning Liu, Xuelu Ma, Jun Li, Hai Xiao
Abstract
The singly dispersed bimetallic sites can be constructed by a guest metal atom (A) occupying the oxygen vacancy on a host metal oxide (MOx) surface and present a large category of single-cluster catalysts (SCCs) with the form of A1Mn/MOx, which serve as potential candidates of highly efficient heterogeneous catalysts for complex reactions. By first-principles calculations, we investigate here the construction and energetic stability of a series of novel A1Mn/MOx SCCs, as well as the intrinsic stability of their cluster active sites, including also the consideration of kinetic stability. Thus, we predict a series of novel A1Mn/MOx SCCs with cluster active sites that are stable either energetically or kinetically. Furthermore, we find that the guest metal atoms in the active sites of A1Mn/MOx SCCs are negatively charged, which can deliver the spontaneous activation of the inert N2 and CO2 molecules, and thus, we propose a series of A1Mn/MOx SCCs as promising candidates of highly efficient heterogeneous catalysts for N2 and CO2 reduction reactions.