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Meeting 2025 TMS Annual Meeting & Exhibition
Symposium Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
Presentation Title Coordination Engineering in Nanomaterials Design for Energy Applications
Author(s) Ting Liao
On-Site Speaker (Planned) Ting Liao
Abstract Scope Nanomaterials have attracted an increasing attention for their unique properties which cannot be obtained from the corresponding bulk forms, such as super-high chemically reactive surfaces, rapid “in-plane” charge transport, significant quantum-confinement effect, etc. In this presentation, nanomaterials and their hybrids design using coordination engineering strategies has been studied, with the aim of understanding the nature and mechanisms of their electronic coupling, charge transfer, and catalytic activity in hydrogen evolution reactions (HER), oxygen evolution reactions (OER), and dissociative adsorption reaction of small molecules. Low dimensional nanomaterials and their hybrids, which promote electronic coupling and efficient charge separation arise from the effects of adsorbent nature, quantum size engineering, and defect assistance, are therefore boost their promising energy correlated applications.
Proceedings Inclusion? Planned:
Keywords Energy Conversion and Storage, Modeling and Simulation, Sustainability

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Journey from Atoms to Materials: Designing Functional Materials for Energy and Microelectronics
Ab initio calculations of the thermoelectric figure of merit
Beyond the Linear Scaling Relation: Novel Strategies
Body heat harvester based on thermoelectrics for continuous operation of sensors and actuators
Bragg coherent x-ray diffraction imaging of strain in energy materials
Coordination Engineering in Nanomaterials Design for Energy Applications
Design of eco-friendly and high-efficiency thermo-photoelectric conversion materials
Development of kinetic lattice Monte Carlo model to study ionic diffusion at misfit dislocations in oxide heterostructures
Exploring Ultra-Stable Green Rust Compositions for Green Energy Catalysis
From Prediction to Experimental Realization of Ferroelectric Wurtzite AlN-Based Alloys
High-performance electronic structure calculations in the exascale era
Local Thermal Conductivity Imaging and Modelling to Guide Microstructure Engineering in Energy Materials
Machine Learned Multiphysics Modeling: Enhancing Uniform Distribution of Low-Energy Lithium-Ion Transport Channels in Solid Electrolyte Interphase of Electrodes
Magnetic Metasurfaces for sustainable Information and Communication technologies
Multiphasic model of Solid Electrolyte Interface formation in Lithium-ion batteries
Nanomaterial and nanostructure physics for thermoelectric performance enhancement
Nanoscale design of 3D anode and high effective catalysis for high performance Aluminum-air batteries
Optimization of CO2 Reduction Reaction Using Nanoporous Copper Catalysts through Machine Learning-Driven Process Parameter Modeling
Quantum-Assisted Machine Learning Analysis of Silicon-Based Anodes for Lithium Batteries: Thermodynamics, Structural Insights, and Lithium Diffusion. Identifying Challenges and Exploring Novel Candidates
Reaching new frontiers to for superconductors using pulsed high magnetic fields
Resonant Ultrasound Spectroscopy for Rapid Down Selection, Elastic Property Determination, and Model Validation in High-Entropy Materials
Role of ‘sustainability’ in computational materials development for alternate energy technologies
Specialized Machine Learning Interatomic Potential to assess Self-Healing at a W Grain Boundary
Starrydata2: an Open Platform for Materials Data Curated from Literature
Structure Low Dimensionality and Lone-Pair Stereochemical Activity: the Key to Low Thermal Conductivity in sulfides
The Exploration of FeNiMoW-based alloys for High Value Magnetic Materials
The magic and myths of Machine Learning in Materials Science
Two-dimensional oxides: structural modulation and energy storage applications
Understanding the role of surface hydrogens in the hydrogenolysis of plastic waste catalysed by ruthenium nanoparticles
Unraveling the Effects of Dislocations on Ferroelectric Behavior by Molecular Dynamics Simulations
Ab Initio Models for the Prediction of Corrosion-Passivation Behavior in Aqueous Media

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