Advancing Efficient Electrochemical Water Splitting and Seawater Desalination via Atomic-Level Understanding of Electrochemistry and Nanoscale Transport

Abstract

Increased levels of global warming and water shortage have brought research problems at the water-energy nexus into the spotlight.  Our group uses a combination of electronic density functional theory calculations, molecular dynamics simulations, and kinetic Monte Carlo modeling to gain an atomic-level understanding of two-dimensional (2D) solid-liquid interfaces. In this talk, I will present our recent work on understanding the thermodynamics of the oxygen evolution reaction (OER), which is the bottleneck in electrochemical water splitting for green hydrogen production, on noble-metal-free catalysts. I will discuss the facet dependence of the OER activity of pure and iron(Fe)-doped β-nickel oxyhydroxide (β-NiOOH). I will outline a microkinetic model to describe the pH and potential dependence of the kinetics of the OER on Fe-doped β-NiOOH, allowing the tuning of the operating temperature and pressure of an alkaline water electrolyzer. Additionally, in the area of seawater desalination, I will discuss the development of accurate classical force fields to model hydrogen, hydroxyl, and oxygen functional groups in nanoporous 2D materials, showing how they modulate water and ion transport. I will also explain how defects and surface roughness influence water slippage and wettability on the surfaces of 2D materials, unraveling the crucial role played by electrostatic interactions. Overall, the multi-scale modeling and simulation strategies presented in this talk will help understand and advance the use of layered materials for electrochemical water splitting and seawater desalination.

Biography

Dr. Ananth Govind Rajan is an Assistant Professor and Infosys Young Investigator in the Department of Chemical Engineering at the Indian Institute of Science (IISc), Bengaluru. Dr. Ananth received his B.Tech. from the Indian Institute of Technology (IIT) Delhi (2013) and his Masters (2015) and Ph.D. in Chemical Engineering (2019) from the Massachusetts Institute of Technology (MIT). Dr. Ananth’s research interests lie in the modeling and simulation of nanomaterials, including their synthesis and applications for clean energy and water technologies, such as electrochemical water splitting, catalytic carbon dioxide reduction, and seawater desalination. He has served as a Guest Editor for ACS Engineering Au and the Journal of IISc. He is a Young Associate of the Indian National Academy of Engineering and a recipient of the Amar-Dye Chem Award of the Indian Institute of Chemical Engineers. He has also received other honors such as the 2023 Class of Influential Researchers from Industrial and Engineering Chemistry Research and the Graduates of the Last Decade (GOLD) Award from IIT Delhi.