Enabling Enhanced Lithium Ion Storage Performance of Graphdiyne by Doping with Group-15 Elements: A First-Principles Study.

ABSTRACT: As a typical two-dimensional material possessing sp and sp² hybrid orbitals, graphdiyne (GDY) and its derivatives have been proposed as an attractive candidate for high-performance lithium ion batteries (LIBs). In this work, an advanced GDY LIB electrode is designed by doping with group-15 elements. With the aid of first-principles simulations, the geometric properties, electronic structures, theoretical storage capacities, open-circuit voltages, and diffusion path of Li atoms on doped GDY are comprehensively investigated. Specifically, 14 different adsorption sites are proposed, most of which are situated out of plane of the carbon network, resulting from the out of plane Pz orbitals of conduction band minimum and valence band maximum. Among the five doped GDY, phosphorus-doped

SUBMITTER: Huang Q 

PROVIDER: S-EPMC7818639 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature