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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium 2D Materials – Preparation, Properties & Applications
Presentation Title High Throughput Computational Investigation of Two Dimensional Ferroelectric Materials for Photocatalytic Applications
Author(s) Joshua Young, Mo Li
On-Site Speaker (Planned) Joshua Young
Abstract Scope Recently, two dimensional ferroelectric (2DFE) materials (monolayers exhibiting spontaneous switchable electric polarizations) have been gaining attention for ultrathin electronics. However, few such compounds exist, and even fewer that have out-of-plane polarizations. In this work, we performed high throughput density functional theory (DFT) calculations on materials from the 2DMatPedia database to discover new 2DFEs. Furthermore, we investigated the potential for 2DFEs to be used in photocatalysis, as the asymmetry in the surface electron density on a poled up versus poled down configuration could allow for the dynamic tuning of reactivity via polarization switching. Specifically, we focused on the photoreduction of CO2 to C1 products, as there are numerous competing products. We found that switching the polarization in Y2CO2, a 2DFE MXene, can preferentially stabilize the adsorption or desorption of different reactants or products and the stabilization of different intermediates, thereby tuning the selectivity for different C1 products.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Electronic Materials, Computational Materials Science & Engineering


A Comprehensive Understanding of the Gas Sensing Properties of 2D Materials Using the Framework of Density Functional Theory
Bandgap-Temperature Modeling in Semiconductors - An Overview
Chemisorption of gadolinium ions on 2D-g-C3N4 for an efficient piezo-photocatalytic remediation of kanamycin sulfate
Corrosion behaviour of atomic layers of graphene on nickel surfaces exposed to aggressive microbial environments
Czochralski process for a rational design of Copper Crystals for Microbial Corrosion Applications
Dispersing two-dimensional Ti3C2Tx MXene nanosheets in Nonpolar Organic Solvents Within Minutes
Effect of Pore Alignment in the Mechanical Properties of 2D Material 3D Foam – Polymer Composites
Effect of Temperature and Acoustic Pressure During Ultrasound Liquid Phase Processing of Graphite in Water
Elastic Response and Strain Solitons Behavior of Molybdenum Ditelluride (MoTe2) Based 2D Van der Waals Heterostructure
Enhanced Emission at Telecommunication Wavelength from Silicon-Phosphorene Hybrid Device Doped with Erbium
Ferromagnetism in Q-carbon Balls as a Function of Their Size
High fidelity multi-physics numerical modelling of ultrasonic bubble dynamics and liquid exfoliation of 2D graphite
High Throughput Computational Investigation of Two Dimensional Ferroelectric Materials for Photocatalytic Applications
Immobilization of Glycine molecules on Graphene Oxide for Enhanced Piezoelectricity
Novel approach to produce thick CNT based Bucky paper for Radar Absorption and EMI Shielding Applications
Novel Approach to Wafer Scale Integration of Graphene and h-BN Related 2-D Materials
Preparation and Electro-sorption Performance of Lotus Petiole-Based Activated Carbon
Raman and Transport Characterization of Semiconducting and Superconducting Selenide-based Transition Metal Dichalcogenides
Rapid Exfoliation of Low-defectivity Graphene in Alkali Lignin Aqueous Media
Structural Phase Transition and Pseudoelastic Behavior in Strained Monolayer Molybdenum Ditelluride (MoTe2 )
Synthesis and Characterization of Laser-Induced Graphene for Gas Sensing Applications
Synthesis and characterization of MnCo2O4 /GQDs nano-composites for super capacitor electrodes
Well-defined 3D printing of titanium carbide (Ti3C2Tx) MXene nanosheets into complex and hierarchical microarchitectures with high aspect ratio

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