Porous BN with vacancy defects for selective removal of CO from H2 feed gas in hydrogen fuel cells: a DFT study

Abstract

This work introduces a sorbent (p-BN with monovacancy defects) for separation and capture of CO from H2 feed gas. The difference between Eads(CO) and Eads(H2) is calculated to be 6.27 and 4.09 eV for VB and VN, respectively, suggesting that p-BN with vacancy defects is an efficient sorbent.