Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction.

ABSTRACT: In this paper, density functional theory (DFT) was used to study the possibility of low-dimensional (2D, 1D, 0D) boron nitride nanomaterials to catalyze acetylene acetate reaction, and further explore the possible source of this catalytic activity. It is found that the catalytic activity of boron nitride nanomaterials for acetylene acetate reaction will change with the change of the geometric structure (dimension) and reaction site of the catalyst. From the geometric structure, the reaction components and the zero-dimensional BN catalyst can form chemical bonds and form complexes, while only physical adsorption occurs on the surface of the one-dimensional and two-dimensional BN catalysts. From the reaction site, the properties of different C sites on the B₁₂N₁₂NC-C

SUBMITTER: Zhang X 

PROVIDER: S-EPMC9456482 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature