Theoretical investigation of various aspects of two dimensional holey boroxine, B₃O₃.

ABSTRACT: By means of first-principles calculations, we study the structural, electronic and mechanical properties of the newly synthesized boron-oxygen holey framework (Chem. Comm. 2018, 54, 3971). It has a planar structure formed by B₃O₃ hexagons, which are joined via strong covalent boron-boron bonds. The six B₃O₃ units are connected with six-fold symmetry exhibiting a large hole with a surface area of 23 Ų, which is ideal for the adsorption of alkalis. For neutral alkalis, we found that the adsorption energy of potassium is 14 and 12 kcal mol^-1 larger than those determined for sodium and lithium, respectively. In contrast, for alkali cations, there is a clear preference for lithium over sodium and potassium.

SUBMITTER: Ullah S 

PROVIDER: S-EPMC9075605 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature