Abstract
Single atom catalysts (SACs) have been in the forefront of catalysts research because of their high efficiency and low cost and provide new ideas for development of renewable energy conversion and storage technologies. However, the relationship between the intrinsic properties of materials such as lattice thermal conductivity and catalysis remains to be explored. In this work, the lattice thermal conductivity of BN and graphene was calculated by ShengBTE. In addition, the adsorption properties of 3d-TM (TM = V, Cr, Mn, Fe, Co, Ni) on BN and graphene were investigated using first-principles methods, and it was found that Ni atom can form relatively stable SACs compared to other TMs. The molecular dynamics (MD) simulation and migration barrier of Ni loaded on BN and graphene were calculated. Our study found that graphene has higher thermal conductivity and is easier to form SACs than BN, but the SACs formed on BN surface have higher thermodynamic stability.
Published Version
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