Abstract
We report on the performance of hexagonal silicon (hSi)-based electrocatalysts with lattice substitution using a single Ge (Ge/hSi) and a single Ti (Ti/hSi) in promoting the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) via the water splitting process. All data provided in this work is generated using density functional theory (DFT)- based total energy calculations. Based on the results, we conclude that both Ge/hSi and Ti/hSi surfaces have the potential to be developed as HER and OER electrocatalysts. The Ti/hSi electrocatalyst outperforms Ge/hSi in terms of performance in decomposing H2O molecules and promoting OER due to its twice lower overpotential than the OER overpotential on the Ge/hSi surface. However, in comparison to H bonding to the Ti/hSi surface, Ge/hSi is somewhat weaker at binding H∗, making Ge/hSi slightly easier to induce HER compared to Ti/hSi. These findings will have a considerable impact on the development of new non-Pt group metal (non-PGM) catalysts.
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.
