Abstract
We have employed density functional theory calculations to determine the formation energy for a number of neutral and charged point defects in the mixed anion hydrogen storage compound Li${}_{4}$BN${}_{3}$H${}_{10}$, under a variety of chemical potentials, to investigate the possible role of point defects in hydrogen desorption. We discuss the determination of chemical potentials based on four-phase equilibria that arise from the temperature-dependent decomposition reactions. Our results indicate the following: (1) Neutral NH vacancies are nearly always the lowest-energy defect and have a small positive formation energy up to the experimental hydrogen desorption temperature. (2) The cases where NH vacancies are not the lowest energy correspond to unstable four-phase equilibria. (3) Separated pairs of oppositely charged defects are always higher energy than the analogous combined neutral defect.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
