Theory Guided Design of MoO3/NiMoO4 Heterostructures Hybridized Active Pt co-catalyst for Efficient Water Splitting
Research Poster Engineering 2025 Graduate ExhibitionPresentation by Nikhil Komalla
Exhibition Number 183
Abstract
Electrochemical water splitting is a promising and environmentally friendly method for hydrogen (H2) production, offering a sustainable energy storage solution. However, it requires a voltage higher than the theoretical 1.23 V due to sluggish hydrogen evolution (HER) and oxygen evolution (OER) reaction kinetics. Noble metal-based catalysts such as Pt, RuO2, and IrO2 exhibit excellent activity but suffer from high cost and scarcity, limiting large-scale application. Reducing noble metal content while retaining catalytic efficiency is essential for industrial viability. In this study, we report a high-performance bifunctional catalyst comprising vertically aligned MoO3/NiMoO4 heterostructured nanorod arrays integrated with ultrafine Pt nanoparticles. This catalyst, developed through a synergistic computational and experimental approach, achieves superior activity for both HER and OER. Density Functional Theory (DFT) calculations reveal that combining MoO3 and NiMoO4 results in a metallic heterostructure with enhanced charge transfer capabilities. Moreover, the interface between Pt and MoO3/NiMoO4 induces a strong chemical coupling effect, optimizing the adsorption free energies of key intermediates and improving reaction kinetics. The synthesized Pt-MoO3/NiMoO4 electrocatalyst outperforms benchmark catalysts such as Pt/C and RuO2, particularly at industrial-level current densities (1000 mA cm2). It achieves low overpotentials of 38.3 mV (HER) and 267.6 mV (OER) at 10 mA cm2. When used simultaneously as a cathode and anode, the proposed material yields 10 mAcm2 at a remarkably small cell voltage of 1.55 V and has shown extraordinary durability for over 50 hours, underscoring its potential for scalable, cost-effective water splitting technologies.
Importance
Green hydrogen has emerged as a promising alternative energy source that can meet future energy demands while curbing carbon emissions. However, the current cost of producing green hydrogen using renewable energy sources is higher due to expensive Pt-based catalysts used for water splitting to produce hydrogen. This study emphasizes the importance of finding affordable and effective catalysts that can make green hydrogen production more accessible. By focusing on computationally identifying potential catalysts, this research accelerates the development of sustainable energy solutions. Additionally, the use of water, an abundant resource, to produce green hydrogen using renewable energy makes it an attractive option for a clean and green energy future.