Riri Jonuarti, Suprijadi, Rahmat Hidayat, Ratnawulan, Ahmad Fauzi, Fadhila Ulfa Jhora, Umar Kalmar Nizar, Edi Nasra, Irma Yulia Basri
We determined the H2O adsorption and dissociation on small Gen clusters (where n = 4, …, 7) decorated on a hexagonal silicon monolayer (Gen/hSi). All results reported were obtained using the density functional theory (DFT) method supported by the Bader's calculation and the nudged elastic band (NEB) to find the partial charge distribution and the saddle points of H2O on all Gen/hSi surfaces. Our findings demonstrate that H2O is relatively weakly bonded to the three Ge4/hSi, Ge5/hSi, and Ge7/hSi surfaces, and each of these surfaces has strengths and weaknesses in carrying out the H2O dissociation reaction. For example, the H2O dissociation reaction on the Ge5/hSi surface is exothermic (spontaneous) yet slow, whereas the reactions on the other two surfaces are endothermic. On the other hand, the H2O dissociation reaction occurs faster on Ge7/hSi, but it requires a specific amount of energy, approximately 0.86 eV. Therefore, we expect these reported results to serve as a significant foundation and reference for the further study of hSi-based hydrogen generation catalysts. © 2025 John Wiley & Sons Ltd.
Department of Physics, Universitas Negeri Padang, Padang, Indonesia; Theoretical and Experimental of Functional Material Research Group, Universitas Negeri Padang, Padang, Indonesia; Department of Physics, Institut Teknologi Bandung, Bandung, Indonesia; Department of Chemistry, Universitas Negeri Padang, Padang, Indonesia; Faculty of Engineering, Universitas Negeri Padang, Padang, Indonesia
