Yuanyue Liu, an assistant professor in the Walker Department of Engineering and Texas Materials Institute at UT Austin, is at the forefront of developing and applying atomistic modeling methods to advance materials for electronics and energy applications. His research focuses on electrochemistry, catalysis, electron transport, semiconductors and 2D materials.
Recently, Liu and his team achieved a significant milestone by publishing a paper in Chemical Reviews, a renowned journal in chemistry published by the leaders in the field. The paper, titled "Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis," reviews state-of-the-art atomistic methods used to simulate electrocatalytic interfaces. These interfaces are crucial for technologies central to achieving a sustainable future but are challenging to model due to their complexity. This paper is also going to be featured on the journal's cover:
The review highlights advancements in modeling techniques that address challenging components such as solvation effects, electrolyte ions, electrode potential, reaction kinetics, and pH. Additionally, computational spectroscopy methods are discussed for their role in enhancing understanding and design of catalysts, particularly for green hydrogen production. This paper also discusses the integration of experimental approaches to validate computational findings, bridging the gap between theory and practice in electrocatalysis.
Liu’s team includes Jun Cheng from Xiamen University, Deyu Lu from Brookhaven National Lab, Joaquin Resasco from UT Austin, and Ambarish Kulkarni for UC Davis, among others.
