Understanding and designing nanomaterials for energy applications using theoretical methods (17/04/24)
Speaker and Affliation:
Dr. Priyank V. Kumar
School of chemical engineering, UNSW Sydney, Kensington 2052 NSW Australia
When?
17th April, 2024 (Wednesday), 11.00 AM (India Standard Time)
Where
KPA Auditorium, Dept. of Materials Engineering, IISc, Bangalore
Abstract
Nanomaterials have emerged as pivotal components in addressing critical challenges in energy sectors. These include catalyst nanoparticles for applications in energy conversion such as catalysis to molecular additives for applications in Zn-ion batteries. Quantum-mechanical-based computer modelling and data-driven methods coupled with progress in synthetic approaches have led to a rational design of such materials with improved functionality and performance. In this talk, I will discuss how my group employs modelling approaches such as density functional theory (DFT), time-dependent DFT (TDDFT) and machine learning to gain knowledge on fundamental processes in such applications happening at the atomic scale, which otherwise are challenging to probe via experiments. I will also discuss how this knowledge can be leveraged to design high-performance materials on a computer prior to actually synthesizing them in the lab, thus limiting the trial-and-error approach from the experiments. Specifically, I will be present a brief background on these methods and utilize recent examples from our group and collaborators to highlight their benefits.
About the Speaker
Priyank is a Scientia Senior Lecturer in chemical engineering at UNSW Sydney. He was awarded his PhD in materials science from MIT, USA in 2015, after which he was a postdoctoral fellow at ETH Zurich until 2019. His research group is interested in understanding and designing nanomaterials using theory, computation and data-driven/machine-learning methods by collaborating with experimentalists. The group’s focus is on applications including catalytic systems, batteries, and functional polymers.