超碱OLi3修饰β12硼烯储氢性能的第一性原理研究OA

Based on first-principles density functional theory,the electronic structure,thermodynamic stability,and hydrogen storage performance of superalkali OLi3 decorated β12-borophene were systematically investigated.The calculations reveal that two OLi3 clusters can stably adsorb on the β12-borophene supercell,with the top-site configuration exhibiting the strongest binding energy of-5.170 eV.The stability of the superalkali OLi3-decorated β12-borophene system was further verified by molecular dynamics simulations.Bader charge analysis of the superalkali OLi3-decorated β12-borophene indicates that electron transfer occurs from the Li atoms to theβ12-borophene substrate.This charge distribution effectively inhibits the agglomeration of metal atoms.Hydrogen storage performance studies show that each OLi3 cluster can adsorb up to 12 hydrogen(H2)molecules,with an average adsorption energy of 0.13 eV.For the 2(OLi3)-decorated β12-borophene formed by modifying both sides with superalkali OLi3 clusters,the average adsorption energy per H2 is 0.13 eV.This configuration bal-ances both storage and release capabilities,adsorbing 24 H2 molecules,corresponding to a hydrogen storage ca-pacity of 7.95 wt％.This makes it a highly promising hydrogen storage material.