Abstract
We predict that graphane functionalized with hydroxyl groups, hydroxygraphane, can conduct protons in the complete absence of water, as shown from density functional theory calculations. Hydroxygraphane's anhydrous intrinsic proton conductivity results from the self-assembling two-dimensional network of hydrogen bonds on its surface. We show that the proton conduction occurs through a Grotthuss-like mechanism, as protons hop between neighboring hydroxyl groups, aided by their rotation. Our calculations predict that hydroxygraphane has a direct bandgap of 3.43 eV, a phonon dispersion spectrum with no instabilities, and a 2-D Young's modulus and Poisson's ratio stiffer than those for graphane-the parent material for hydroxygraphane. Hence, hydroxygraphane has the desired electronic and mechanical properties to make it a viable candidate for a proton exchange membrane material capable of operating under anhydrous or low-humidity conditions.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.