Riri Jonuarti, Wilson Agerico Diño, Suprijadi, Rahmat Hidayat, Yenni Kurniawati
We investigated the effects of pre-adsorbed contaminants on hexagonal-silicon (hex-Si) monolayers for seawater splitting, particularly in oxygen evolution reaction (OER). We consider a model of the five abundant seawater contaminants such as calcium (Ca), chlorine (Cl), potassium (K), magnesium (Mg), and sodium (Na)-doped hex-Si surfaces. We calculate the energy involved in all reactions using the density functional theory (DFT) method. All studied contaminants were spontaneously and strongly adsorbed on the catalyst surface, which caused the reactions related to O∗ and OOH∗ to become sluggish. On the other hand, these pre-adsorbed contaminants on the hex-Si surface are favorable in promoting OER step 4. Despite the absence of an external potential (U = 0 V), they energetically assist in the production of oxygen (O2). © 2025 Elsevier B.V.
Department of Physics, Universitas Negeri Padang, Jalan Prof. Dr. Hamka Air Tawar Barat, Padang, 25171, Indonesia; Department of Applied Physics, of Engineering, Osaka University, Suita, Osaka, 565-0871, Japan; Department of Physics, Institut Teknologi Bandung, Jalan Ganesha No. 10, Bandung, 40132, Indonesia; Department of Statistics, Universitas Negeri Padang, Jalan Prof. Dr. Hamka Air Tawar Barat, Padang, 25171, Indonesia
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