Design strategies of optimal catalysts for water splitting Habib Ullah Faculty of Environment, Science and Economy, University of Exeter, Penryn Campus, Cornwall TR10 9FE, UK In the quest for sustainable energy solutions, the design and development of efficient catalysts for water splitting are paramount. My research focuses on the intersection of computational chemistry and experimental electrocatalysis to create materials that drive energy applications forward. Utilizing advanced methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD), I aim to fine-tune the atomic and electronic properties of various materials to achieve optimal reaction kinetics for processes like Oxygen Evolution Reaction (OER), Oxygen Reduction Reaction (ORR), Hydrogen Evolution Reaction (HER), Urea Oxidation Reaction (UOR), and CO 2 Reduction Reaction (CO 2 RR). My work encompasses a broad spectrum of materials, including Conjugated Polymers, Transition Metal Oxides, Encapsulated Materials, Nanomaterials, Alloys, Intercalated Materials, Composite Materials, Perovskites, and 2D materials. By exploring the surface chemistry of these materials, I strive to enhance their efficiency, selectivity, and stability as catalysts. In this presentation, I will delve into the computational strategies employed to design an efficient photocatalyst for water splitting, highlighting the integration of DFT/MD modeling with experimental validation. This approach aims to produce hydrogen as a green energy source, showcasing the potential of these optimized catalysts in advancing sustainable energy technologies. References 1. H. Ullah et al.“Fluorinated Ni-O-C Heterogeneous Catalyst for Efficient Urea-Assisted Hydrogen Production” Advanced Functional Materials 2023, 2303986. 2. H. Ullah et.al Electronic Properties of β-TaON and Its Surfaces for Solar Water Splitting” Applied Catalysis B: Environmental. 2018, (229), 24-31. 3. H. Ullah et al. Enhanced Photocatalytic H 2 Evolution Performance of the Type-II FeTPPCl/Porous g-C 3 N 4 Heterojunction: Experimental and DFT Studies. ACS Applied Materials & Interfaces 2023. 15, 11, 14481-14494. 4. H. Ullah et al. FeNi@N-doped Graphene Core-Shell Nanoparticles on Carbon Matrix Coupled with MoS 2 Nanosheets as a Competent Electrocatalysts for Efficient Hydrogen Evolution Reaction. Advanced Materials and Interfaces 2022. 2201040.
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