Abstract
First principles calculations based on density functional theory are carried out to study the hydrogen storage properties of Li(Ca)-decorated graphene-like monolayer SiC. The present results show that Li(Ca) atoms can be adsorbed stably on both sides of SiC without clustering. The adsorption of H2 molecules for Li-decorated SiC mainly comes from polarization mechanism, while not only the polarization mechanism but also the orbital hybridization are responsible for holding the H2 molecules for Ca-decorated SiC. The Li(Ca) decorated on both sides of SiC leads to 6.5wt% (9.1wt%) hydrogen storage capacity with desirable adsorption energy, suggesting that the whole system can be an optimal choice for the reversible hydrogen adsorption/desorption at room temperature.
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.
