A5045974943- MXene and MAX Phase Materials
- Advanced Photocatalysis Techniques
- Advancements in Battery Materials
- Gas Sensing Nanomaterials and Sensors
- 2D Materials and Applications
- Hydrogen Storage and Materials
- Ammonia Synthesis and Nitrogen Reduction
- Transition Metal Oxide Nanomaterials
- ZnO doping and properties
- Catalytic Processes in Materials Science
- Copper-based nanomaterials and applications
- Hybrid Renewable Energy Systems
- Advanced battery technologies research
- Ferroelectric and Negative Capacitance Devices
- Metal-Organic Frameworks: Synthesis and Applications
- Electrocatalysts for Energy Conversion
- Electronic and Structural Properties of Oxides
- Perovskite Materials and Applications
- Advanced Nanomaterials in Catalysis
- Polyoxometalates: Synthesis and Applications
- Quantum, superfluid, helium dynamics
- Advanced Battery Materials and Technologies
- Chemical Synthesis and Reactions
- Magnesium Alloys: Properties and Applications
- Quantum Dots Synthesis And Properties
Suranaree University of Technology
2019-2025
Shanghai Institute for Science of Science
2020-2025
Environmental Energy & Engineering
2024
National Renewable Energy Laboratory
2024
University of Colorado Boulder
2024
The University of Adelaide
2024
Imperial College London
2024
Leibniz-Institute for New Materials
2024
Utrecht University
2023
National Nanotechnology Center
2022
Efficient chemical gas detection is of great importance for various functionalities (such as leakage hazardous and explosive gases in industrial safety systems). The recent discovery 2D black phosphorene (BlackP) has created intensive interests toward nanosensors because its maximized surface-to-volume ratio exceptional carrier mobility that potentially deliver the superior performance than conventional transition-metal oxides sensors. In this work, we have performed first-principles DFT...
Ti3C2O2 MXene has been proposed as a promising electrode material for alkali-ion batteries owing to its tunable physical and chemical properties without sacrificing the excellent metallic conductivity. However, it still suffers from low specific capacity due limited interlayer spacing, especially larger ion like sodium (Na). Sulfur doping was suggested viable strategy improve electrode's storage performance. Herein, first-principles calculations kinetic Monte Carlo (kMC) simulations were...
Dominant oxygen vacancies at synthesized conditions provide electron polarons as charge carriers in V<sub>2</sub>O<sub>5</sub>.
V2O5 has been proposed as a potential candidate for cathode materials of Li-ion batteries due to its high theoretical capacity and cost effectiveness, but it still suffers from fading slow charge/discharge kinetics. To improve electrochemical performance, heterostructure engineering with the Ti3C2O2 MXene was computationally studied in this work. Herein, we carried out density functional theory calculations study such effects on electronic conductivity Li intercalation kinetics cathode. We...
Gas sensors are used for monitoring hazardous gases and vapors. With the emergence of S-terminated MXene synthesis, herein, we explore sensing ability Ti
This study investigates the hydrogen storage performance of various metal-decorated pristine and defective B4CN3 monolayers using first-principles calculations. The selected metals span alkali, alkaline earth, 3d transition-metal (TM) series. All systems exhibit thermodynamic stability, as illustrated through their negative binding energies. adsorption behavior interaction strength are influenced by type metal, with alkali earth showing weak physisorption TMs demonstrating moderate to strong...
A Co-triazole metal-organic framework (Co-trz) endowed with electrical conductivity was synthesized effortlessly via a microwave-based method. Providing high density of catalytic centers electrically conductive features, as suggested by DFT calculations, the exhibited low overpotential for oxygen evolution reaction (OER) good kinetics. mechanistic pathway proposed based on monitoring alterations in oxidation state and local coordination environment Co upon occurrence OER. Due to its...
The high performance of chemical gas detection has become an essential factor for monitoring biotoxin volatile organic compounds (VOCs). Here, using first-principles modeling, defect engineering green phosphorene (GreenP) with heteroatom substitution and vacancy formation was proposed to obtain sensing ability reusability materials VOC gases. Our computations suggest that pristine S- C-doped GreenP weakly adsorbs the gases small charge transfer, leading almost no change in electronic...
Hydride-ion conductors and mixed hydride-electronic are promising materials for various applications, especially in (electro)chemical energy conversion storage. Many of the hydride-ion discovered to date oxyhydrides with K2NiF4-type structure. In this work, Cs2CaH4 Rb2CaH4, which crystallize structure, were synthesized electrochemically characterized. By employing electrochemical impedance spectroscopy (EIS) single-step chronoamperometry measurements, it is found that both show...
Active surface oxygen and hydroxyl groups play a decisive role in catalyzing the oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-furandicarboxylic acid (FDCA) over β-MnO 2 .
Phosphorus (P)-doped BiVO4 has been proposed as a promising photoanode for water splitting it exhibits significant improvement of photocurrent density and photocatalytic O2 evolution rate. Previous findings suggest that substitution V with P induces lattice polarization, which facilitates electron–hole separation. However, little attention paid to the mechanism underlying observed changes in electronic conductivity due oxygen vacancies. In this work, we carry out first-principles...
Adding transition metals (TMs) in Mg-based hydrogen storage materials has been proposed as a promising approach to improve their performance. It was experimentally shown that adding Ni and V catalysts Mg dramatically decreased the formation enthalpies activation energies of hydrogenation dehydrogenation. Herein, we aim unravel roles improving absorption process using first-principles methods. Mg2Ni clusters deposited on structures were modeled, evidenced by experimental observations. The...
Vanadium pentoxide (V2O5) is one of the most promising cathode materials used in metal-ion batteries due to its high theoretical capacity. But it still suffers from low electronic conductivity leading sluggish ion transport kinetics. Although introduction Sn impurities V2O5 has been proposed partially alleviate these drawbacks, origin improvement unclear. In this work, we employed density functional theory (DFT+U) method study role doping on enhanced and Li intercalation. Using a...
Vanadate-based compounds, in particular LiV3O8, are promising candidates for cathode materials of Li-ion batteries. Thanks to their open-layered structures and the various possible oxidation states V metal center, LiV3O8 can effectively accommodate Li ions store electron potential. To further improve transport kinetics cathode, this work, we used first-principles method explore effects oxygen vacancies on insertion, diffusion, electronic conduction form polaron hopping. We find that is...
The choice of solvents and additives used in the preparation BiVO 4 films had a critical influence on preferred orientation crystal planes, surface morphology, and, consequently, photoelectrochemical properties.
Vanadium pentoxide, V2O5, is a promising candidate for Mg-ion batteries owing to its high theoretical capacity. But sluggish electron–ion conductivity and capacity fading limit commercialization. Adding small amount of water into the electrolyte greatly enhances charge transport kinetics increases V2O5 cathode. It suggested that could dissociate provide H be inserted cathode, but role insertion remains unclear. In this work, we carried out first-principles computations explore effect on...
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