A5004440483- Hydrogen Storage and Materials
- Multiferroics and related materials
- Ammonia Synthesis and Nitrogen Reduction
- Superconductivity in MgB2 and Alloys
- Magnesium Alloys: Properties and Applications
- Hybrid Renewable Energy Systems
- Catalytic Processes in Materials Science
- 2D Materials and Applications
- Ga2O3 and related materials
- Graphene research and applications
- Catalytic C–H Functionalization Methods
- Ferroelectric and Piezoelectric Materials
- MXene and MAX Phase Materials
- Electronic and Structural Properties of Oxides
- Iron oxide chemistry and applications
- Graphene and Nanomaterials Applications
- Synthesis and Biological Activity
- Optical measurement and interference techniques
- Polymer crystallization and properties
- Mesoporous Materials and Catalysis
- Chemical Looping and Thermochemical Processes
- Catalysis and Hydrodesulfurization Studies
- Phenothiazines and Benzothiazines Synthesis and Activities
- Metal-Organic Frameworks: Synthesis and Applications
- Multicomponent Synthesis of Heterocycles
Hunan University of Science and Engineering
2023-2024
South China University of Technology
2011-2022
Guangdong University of Technology
2019-2021
Kansas State University
2016
As one of the dominant configurations, platinum (Pt) single atomic catalysts (SACs) have pushed performance hydrogen evolution reaction (HER) to an unprecedented level due maximized utilization efficiency Pt atoms. However, contribution clusters, which exist in SACs as well, overall catalytic is always overlooked, thus limiting further enhancement Pt-catalyzed HER. Herein, we report anchoring clusters on N-doped graphene for ultrahigh Benefiting from optimized electron transfer and larger...
Abstract Metal atoms often locate in energetically favorite close-packed planes, leading to a relatively high penetration barrier for other atoms. Naturally, the would be much easier through non-close-packed i.e. high-index planes. Hydrogen from surface bulk (or reversely) across packed planes is key step hydrogen diffusion, thus influences significantly sorption behaviors. In this paper, we report successful synthesis of Mg films preferential orientations with both close- and (0001) mix...
CH4 oxidation by an oxygen carrier, such as iron oxide, continues to be involved in many important valuable industrial catalytic processes, including chemical looping combustion. In this paper, reaction pathways of complete and partial oxidations on thermodynamically stable hematite (α-Fe2O3) (0001) facets are investigated with periodic GGA + U calculations. Upon Fe–O3–Fe-termination, initial decomposition proceeds via C–H bond activation the Fe site, energy barrier 1.04 eV. Subsequent CHx...
We systematically study the surface energies and relaxations of various low-index high-index Mg surfaces. It is found that surfaces are not necessarily stable as Mg(1 0 ¯ 0) most unstable in series 1 n) (n = 0–9). A surface-energy predicting model based on bond cutting proposed to explain relative stabilities. The local could be explained by Friedel oscillation. For surfaces, combination charge smoothing effect dramatic depletion influences relaxations, which show a big difference from ones....
We have studied hydrogen adsorption on the Mg(0001) surface under biaxial strain, using density-functional theory calculations. A phase diagram is obtained for an intuitive sense of how strain and chemical potential affect structural stabilities Mg–H system. It found that compressive (negative) strains facilitate formation H–Mg–H trilayers, a precursor transition to magnesium hydride, due fact lattice constant trilayer shorter than pure Mg. However, hydride more energetically favored with...
The incorporation of amide groups into biologically active molecules has been proven to be an efficient strategy for drug design and discovery. In this study, we present a simple practical method the synthesis amide-containing quinazolin-4(3H)-ones under transition-metal-free conditions. This is achieved through carbamoyl-radical-triggered cascade cyclization N3-alkenyl-tethered quinazolinones. Notably, carbamoyl radical generated in situ from oxidative decarboxylative process oxamic acids...
A simple, efficient, and practical method for the synthesis of S-quinolyl xanthates was developed via Ts2O-promoted deoxygenative C–H dithiocarbonation quinoline N-oxides with various potassium O-alkyl xanthates. The reaction performed well under transition-metal-free, base-free, room-temperature conditions wide substrate tolerance. Employing O-tert-butyl xanthate (tBuOCS2K) as a nucleophile, some valuable quinoline-2-thiones were unexpectedly obtained in one-pot without any additional base.
A practically applicable strategy is developed to rationally immobilize easily accessed and highly dispersed redox-active metal oxides into porous silica (PMS) materials templated functionalized by metal–ligand moieties. On the basis of this strategy, active catalyst PMS-1 successfully targeted for aerobic oxidation cyclohexane with conversion up 14.6%, which much superior current industrially adopted catalysts (less than 4% conversion) that use harsh conditions. This promising approach...
We have theoretically investigated the modeling and structural stabilities of various Mg/MgH2 interfaces, i.e. Mg($10\bar 10$101¯0)/MgH2(210), Mg(0001)/MgH2(101) 10$101¯0)/MgH2(101), provided illuminating insights into interface. Specifically, main factors, which impact interfacial energies, are fully considered, including surface energies two phases, mutual lattice constants interface model, relative position phases. The Mg MgH2, on one hand, found to be greatly impacting reflected by...
The ordered states of Sc-intercalated bilayer graphene are modulated by the biaxial strain and chemical potential Sc.
Metal amides are promising candidates for hydrogen storage, production, NH3 synthesis and cracking, so on. However, the decomposition behaviors mechanisms of metal remain unclear. In this study, properties three amides, including LiNH2, Mg(NH2)2, NaNH2, studied by thermogravimetry, mass spectroscopy, in situ X-ray diffraction techniques combined with density functional theory (DFT) calculations. It is found that NaNH2 exhibit very different metal–N N–H bond strengths, which precipitate...
The double perovskite multiferroic materials Bi2FeCrO6 have a more remarkable improvement in magnetoelectricity, photovoltaic, and photocatalysis performance than BiFeO3. novel In2FeX (X = V, Cr, Mn, Co, Ni) O6 are designed to achieve superior (e.g., ferroelectricity magnetism photovoltaic photocatalysis) by density functional theory. calculation results show that In2FeXO6 V or Cr) could be metastable material with high ferroelectric polarization strength, the is driven In-O ions...
An environmentally benign protocol that provides various S-quinolyl xanthates via a ball milling enabled cross coupling reaction of haloquinolines and readily available potassium O-alkyl is first reported. The proceeded well under mild, transition metal- solvent-free conditions, making it an attractive method for the introduction into quinoline scaffold.
CaBiO 3 under tensile strain can maintain high ferroelectric polarization strength and strong visible light absorption ability, further promoting photocatalytic hydrogen production.