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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Computational Discovery and Design of Materials
Presentation Title Atomistic Modeling of Electronic Transport and Electrochemistry
Author(s) Yuanyue Liu
On-Site Speaker (Planned) Yuanyue Liu
Abstract Scope I will present our first-principles studies of (1) carrier transport in 2D semiconductors. I will discuss what limits the carrier mobility in current 2D semiconductors, and present new materials with very high mobility discovered through high-throughput screening; [1] (2) electrocatalytic mechanism of single metal atom in N doped graphene. The conventional models often oversimply the complexity of realistic electrochemical interface, and do not offer give kinetic information especial for electrochemical steps. I will present an advanced model to simulate the reaction kinetics at electrochemical interface, and its success in explaining the mechanisms of Ni-N-C for electrochemical CO2 reduction and Co-N-C for oxygen reduction reaction. [2] [1] PRL ’20, JACS ’19, JACS ‘18 [2] Chem. Rev. ‘22, JACS ’21, JACS ’20, JACS ’18
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Electronic Materials, Energy Conversion and Storage

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Band Gap Renormalization in 2D Materials from First-principles
Bridging First-principles Calculations with Experiment: Insights from Case Studies on (Photo)Electrochemical Systems
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Computation Discovery of Materials for Solid-state Batteries
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Data- and Physics-driven Approaches to Discovering the Governing Equations for Complex Phenomena in Heterogeneous Materials
Design and Development of High Strength High Conductivity Alloys using ICMDŽ Approach
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Electronic and Structural Properties of Ab-initio Predicted BxAl1-xN Alloy Structures
Elucidating the Mechanisms for Fast Diffusion in Doped LLZO
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