Abstract
In this work, the first principles calculation has been performed to study the hydrogen storage in non-stoichiometric TiCx. It is found that hydrogen absorption in stoichiometric TiC is energetically unfavorable, while it is favorable in non-stoichiometric TiCx. This indicates that the existence of carbon vacancies is essential for hydrogenation storage in TiCx. At the same time, multiple hydrogen occupancy of the vacancy has been confirmed and it is calculated that as many as four hydrogen atoms can be trapped by a carbon vacancy. These absorbed hydrogen atoms tend to uniformly distribute around the vacancy. However, it is also found that the diffusion of hydrogen atoms in TiCx is difficult, especially in TiCx with high x.
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.
