Riri Jonuarti, Suprijadi, Ratnawulan, Siti Zulaehah, Rahmat Hidayat, Yulkifli
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. © 2023 Hydrogen Energy Publications LLC
Department of Physics, Universitas Negeri Padang, Jalan Prof. Dr. Hamka Air Tawar Barat, Padang, 25171, Indonesia; Department of Physics, Institut Teknologi Bandung, Jalan Ganesha No. 10, Bandung, 40132, Indonesia; Department of Mechanical Engineering, Universitas Muhammadiyah Purwokerto, Jalan K. H. Ahmad Dahlan, Kembaran, Banyumas, 53182, Indonesia
