ProgramMaster Logo
Conference Tools for TMS Specialty Congress 2025
Login
Register as a New User
Help
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting TMS Specialty Congress 2025
Symposium 8th World Congress on Integrated Computational Materials Engineering (ICME 2025)
Presentation Title Theory Guided Design of MoO3/NiMoO4 Heterostructures Hybridized Active Pt Co-Catalyst for Efficient Water Splitting
Author(s) Nikhil Komalla, Nelson Y Dzade
On-Site Speaker (Planned) Nikhil Komalla
Abstract Scope An excellent bifunctional catalyst based on vertically aligned MoO3/NiMoO4 heterostructured nanorod arrays hybridized with ultrafine Pt nanoparticles for hydrogen and oxygen evolution reactions (HER and OER) in industrial-grade water splitting was developed. Density functional theory (DFT) calculations revealed the formation of a metallic heterostructure with enhanced charge transfer capabilities. Additionally, strong chemical coupling between MoO3/NiMoO4 and Pt synergistically improved charge transfer and optimized Gibbs free energies of intermediate species, accelerating reaction kinetics. The synthesized Pt-MoO3/NiMoO4 catalyst demonstrated superior performance compared to conventional noble-metal catalysts like Pt/C and RuO2 at industrial current densities (≥1000 mA·cm−2). It achieved low overpotentials of 38.3 mV for HER and 267.6 mV for OER at 10 mA·cm−2. When used as both cathode and anode, it exhibited exceptional performance with a cell voltage of 1.55 V and durability for over 50 hours under continuous operation. Published in Journal of Colloid and Interface Science, 670, 12−27 (2024).
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Framework for Efficient Part-Scale Microstructure Prediction in Laser Powder Bed Ti-6Al-4V Using Combined Physics-Based Modeling and Machine Learning Surrogate Methods
A Mechanistic Deposition Efficiency Model for Cold-Spraying Dissimilar Materials
A Microstructure Modelling Framework for Multi-Laser Powder Bed Fusion of Ti-6Al-4V
A Modeling Framework to Inform the Fabrication of U-10Mo Monolithic and U3Si2 Fuel
Advanced Integrated Model for Hot Strip Mill Processes
Advancing Materials Discovery: A Novel Generative Model for Inverse Design of Vanadium Oxide Crystal Structures
AI-Enhanced Integrated Computational Materials Engineering Framework for Efficient Alloy Design in Continuous Design Spaces
Alloy Design for Additive Manufacturing: Expanding the Scope of Alloy 3D Printing for Resource-Constrained and Location-Specific Applications
An Approach to Implementing Sustainability Into Structural Materials Design
An ICME-Based Approach to Determine the Effect of Microscale Residual Stresses on the Fatigue Strength of Solution Strengthened Ferritic Ductile Irons
An ICME Approach to Establish Causal Links Between Process Induced Microstructures and Material Properties in Austenitic Steels
An Integrated Computational Material Engineering Approach to Characterize Mechanical Properties of Cu-Ni-Cr Alloys for Advanced Manufacturing
An Integrated Experimental and Computational Study on the Role of Material Interfaces in Mediating Plastic Flow in Amorphous/Crystalline Composites
An Integrated Material Model for ICME-Based Process Simulations: Capturing Plasticity and Damage Evolution in Laser-Assisted Hole Flanging Process
Analysis of Crack Propagation in Polycrystalline Materials Using the Microstructure-Informed Extended Finite Element Method
Application of ICME Tools for Addressing Fracture Toughness Issues in ERW Pipe
Benchmarking Massively Parallel Phase-Field Codes for Alloy Solidification
Cerium's Effect on the Mechanical Characteristics and Transformation Kinetics of Low Carbon Steels
Characterizing the Influence of Compositional and Thermocapillary Gradient Variations on the Temperature Profiles and Melt Pool Dimensions of LPBF-Processed Al 7xxx Alloys
Co-Designing Products, Materials, and Manufacturing Processes for ICME Together With Their Supply Networks
Combination of Equilibration Preserving Machine Learning approaches With DOFKILL/DOFALIVE Multiphysics Approaches With Damage Partitioning
Comparative Study of Melt Pool Dynamics and Keyhole Formation in Laser Powder Bed Fusion Process (LPBF) of SS316L and Ti-6Al-4V
Computational Design of High-Wear-Resistant Cemented Carbide Alloys for LPBF Processing Using ICME and Machine Learning
Computational Investigation on the Combined Effect of Surface Roughness and Pore Attributes on Strain Concentrators in Metal Additively Manufactured Materials
Computationally Guided Alloy Design for Refractory Complex Concentrated Alloys With Tensile Ductility Made by Laser Powder Bed Fusion
Connecting the In-Plane Strength Anisotropy of Hot Rolled Line Pipe Steel to Its Microstructural Equivalent
Convolution Tensor Decomposition Method for Efficient High-Resolution Solutions to the Allen-Cahn Equation
Crystal Plasticity Analysis of Microstructure Effect on Formability of AA5052 Aluminum Alloys
Curing Process Optimization of Polymer Composite Structures Through Spatiotemporal Temperature Control
Customizing the NIMS RDE System for Optimal Data Management
Deep Learning-Based Platinum Particle Analysis for Corrosion Insights in BWR Systems
Design and Optimization of a Heat Treatment for Additively Manufactured Alloy 718 in Oil and Gas Applications
Design of Rare-Earth Free Permanent Magnetic Materials With Quantum Mechanics Methods: Fe-Ni-N(B)
Design Principles for Controlling the Miscibility in Refractory Multi-Principal Component Alloys
Development of Cu-S Interatomic Potentials for Time- and Length-Scale Bridging
Dissipative Triatomic Metamaterial for Broadband Asymmetric Elastic-Wave Transmission
Effect of Random Porosities and Surface Roughness on Fatigue Life of Additively Manufactured Maraging Steel
Efficient, Coupled Process-Structure-Property Simulations of Additive Manufacturing Using the “Materialize” Framework
Enhanced Thermal Conductivity for Modified hBN and Epoxy Composite Using Electric Field
Enhancing Robust Design Using Improved Variance Estimation in Design Capability Index
Enhancing the Printability of Laser Powder Bed Fusion-Processed Aluminum 7xxx Series Alloys Using Grain Refinement and Eutectic Solidification Strategies
Exploring Alloying Strategies for Enhanced Strength and Ductility in High-Temperature Additively Manufactured Lightweight Alloys
Exploring Novel Alloys With Superior Specific Hardness Using Data-Driven Approaches
Forecasting of Roll Loads During Hot Rolling Using an Artificial Neural Network Model in a Hot-Strip Mill
Fractal Structure Development and Simulation in Spinodal Phase Change
Generative AI for Inverse Design of Inconel 718
High-Throughput Screening of Ti-V-Nb-Mo Carbide MXenes Using Machine Learned Potentials and Their Assessment as Catalysts for Hydrogen Evolution Reaction
Hydro Quebec Efforts Toward ICME: Characterizing the Microscale Tensile Behavior of Hydraulic Turbine Steels With Micro-Tensile and Nano-Indentation Tests
ICME-Based Materials and Manufacturing Development
ICME-Driven Synthesis of Nanosheets and Applications in Solar Energy Harvesting and CO-CH4 Separation in Biogas
ICME Based Sustainable Biobased Flexible Packaging
ICME Framework for Design of Micro-Alloyed Electrical Steels
ICME Framework for Optimizing Recrystallization Behavior of Aluminum Alloys During Annealing
ICME Modeling for Process-Structure-Property Toolchain Development for Laser Powder Bed Fusion
ICME Tools for In-Space Welding
Incorporating Process-Induced Heterogeneity for Predicting Anisotropy in Aluminum Alloys
Integrated Microstructure and Mechanism-Guided Multimodal Machine Learning for Advanced Steel Design
Intelligent Materials Design for Rhenium Refractory Complex Concentrated Alloys
Inverse Alloy Design: An Alloy Composition Generation Framework With Flexibilities
Inverse Design by the MInt System Implementing Materials Integration
Investigation of Sources of Discrepancies in Crystal Plasticity Simulations by Leveraging High-Fidelity Characterization Datasets
Leveraging Advances in Additive Manufacturing Thermal Models to Predict Behavior During Laser Sheet Metal Forming
Leveraging Cross-Disciplinary Physics for Enhanced Additive Manufacturing Modeling
Leveraging Laser Parameters and Layer Remelting to Tailor Microstructure in Laser Powder Bed Fusion
Life Prediction of Anomalies in Aero Engine Disk Materials Using Crystal Plasticity Finite Element Method
Linking Multiple Length Scales Using Material Data Driven Design (MAD3)
Machine Learning for the Computational Design of Single-Crystal Superalloys
Machine Learning Models for Predicting 3D Microstructure--Property Relationships From 2D Images
Machine Learning Models for Predicting Thermoelectric Properties in Cu-Based Alloys and Composites
Manufacturing and Control of Fiber Reinforced Polymer Composites Through FMEA-Based Digital Twin
Material Physics Governing Rotary Friction Welding
Materials Microstructure Design Integrated With Image-Based Simulation
Micromechanics Surrogate Model for Fatigue Life Prediction of Composites
Microstructure Evolution, the Influence on Material Properties, and the Optimized Processing Parameters Search in Additive Manufacturing
Microstructures and Properties of AlCrFeMnV, AlCrFeTiV, and AlCrMnTiV High-Entropy Alloys
Modeling the Effect of Powder Reuse on Meltpool Dynamics and Defect Formation in Additively Manufactured Components
Molecular Dynamics Simulation of Nanoscale Heterogeneity and Fracture of Epoxies
Molecular Dynamics Simulation of Polyurea for Impact-Resistant Applications
Molecular Dynamics Study of Grain Boundaries as Defect Sinks Under Irradiation in LiAlO2 and LiAl5O8
Multi-Disciplinary Robust Co-Design Exploration Framework for Materials, Products, and Manufacturing Processes
Multi-Modal Machine Learning Framework for Property Prediction in Ni-Based Superalloys and Aluminum Alloys Using Integrated Characterization Data
Multi-Scale Investigation of Dislocation-Precipitate-Grain Boundary Interactions in Precipitation-Hardened Al-Cu Alloys
Multiphysics Modeling of Metal Matrix Composite (MMC) Additive Manufacturing Process including Melt Pool Characterizing and Grain Growth
Multiscale Computational Framework for Optimization of Processing Parameters in Shear-Assisted Processing and Extrusion (ShAPE) of Nuclear Cladding Materials
Multiscale Modeling of Mechanical Deformation in Metal-Matrix Nanocomposites Enabled by Machine Learning
Multiscale Modeling of Microstructure Evolution of Cast Iron: From Atomistic to Macro Scales
NFDI MatWerk Ontology: A Framework for FAIR Data Management in the Materials Science and Engineering
NIMS's Data-Driven Materials Research Platform: Enhancing MLOps With Literature-Based Data Integration
Novel Bilinear Stiffness Elastic Mechanical Metamaterial: A Numerical and Experimental Study
Numerical Investigations on the 3D-Printed Porous Bone Tissue Engineering (BTE) Scaffolds Fabricated via Selective Laser Sintering (SLS) and Fused Filament Fabrication (FFF) Processes
Observing and Predicting Grain Growth in Polycrystals
Optimizing Non-Oriented Electrical Steel for Energy-Efficient Drives: The Role of Final Annealing in Microstructure Design
Overview of “NASA Biological and Physical Sciences (BPS) Reduced Gravity and Microgravity Integrated Computational Materials Engineering (ICME) Study Final Report”
Parameter-Efficient Quantized Mixture-of-Experts Meets Vision-Language Instruction Tuning for Semiconductor Electron Micrograph Analysis
Particle Simulation for Powder Metallurgy Hot Isostatic Pressing
Performance Analysis of Different Shaped Tool Electrodes During Ultrasonic Assisted Electrical Discharge Machining (UAEDM) of Inconel 718
Phase-Field Modeling of Morphology Evolution of Intergranular and Intragranular Hydrides in Polycrystalline Zirconium
Phase-Field Simulation Framework for Modeling Martensite and Bainite Formation in Steel
Phase-Filed Multi-Physics Modeling and Simulations for Granular/Dendritic Fragmentation
Phase Field Simulation of Segregation in Single Crystal Ni-Based Superalloys and Its Influence on Creep Properties
Physics-Based Modeling for Fatigue Crack Initiation Predictions in Additively Manufactured AlSi10Mg Alloys
Pinax: A Machine Learning Platform for Data-Driven Materials Development
Practical Data Management in Computational Materials for Qualification and Certification
Predicting the Color of Gold-Based Alloys Using a CALPHAD-Based Model: Incorporating Composition, Heat Treatment, and Viewing Conditions
Predicting Three-Dimensional Microstructural Defect Evolution Under Neutron Irradiation Considering Formation Energy
Process-Structure-Property Modelling for Tailored Microstructures and Enhanced Performance of Additively Manufactured Materials
Rapid and Flexible Design of Alloys Using The Alloy Optimization Software (TAOS)
Rapid Structure Prediction of Single-Phase High Entropy Alloys Using Graph Neural Network Based Surrogate Modelling
Recapturing and Reusing Published Mg Alloy Texture Data
Recent Advances in Structure-Property Correlations and Their Impact on ICME-Driven Accelerated Design of Materials and Products
Recent Progress in Integrating Phase-Field Models With Other ICME Tools
Semi-Solid Deformation Simulations for Prediction of Segregation Band Using Multi-Phase-Field Lattice Boltzmann Model
Shaping the Future Workforce: Navigating Digital Transformation in Engineering
Study on Hydrogen Embrittlement in Steels Using First Principles Calculations
Surrogate-Model-Assisted Multi-Objective Calibration of Crystal Plasticity Finite Element Method (CPFEM) Models
Tailoring Microstructure in Functionally Graded NiTi Alloys Using In-Situ Alloying Directed Energy Deposition
The Materials Science and Engineering Knowledge Graph: Establishing a Centralized Metadata Index for Enhanced Data Integration
Theory Guided Design of MoO3/NiMoO4 Heterostructures Hybridized Active Pt Co-Catalyst for Efficient Water Splitting
Toward Concurrent Product and Process Design: An Aero-Engines ICME Perspective
Towards Structured Data Spaces: Prototypical Application of Semantic Technologies as a Driver for Innovation in Materials Science
Transforming Materials Science With Concepts for a Semantically Accessible Data Space
Uncertainty Quantification, Error Propagation, and Sensitivity Analysis for Synchrotron X-Ray Residual Stress Measurements
Using Novel EBSD Methods to Analyze Plastic Strain in Structural Alloys
Utilizing Crystal Plasticity Surrogate Models in Finite Element Analysis of Incremental Sheet Forming
Validating a Simulation Toolchain to Predict Process-Structure-Property Maps for Additively Manufactured Aluminum Alloys
"Advanced Calibration of GTN Damage Model for Aluminum Alloy AA6111 Using Digital Image Correlation and Bayesian Inference"
"Why Can't we Just use Excel?:" Lessons on Incorporating ICME in the Undergraduate Classroom
Questions about ProgramMaster? Contact programming@programmaster.org