A5039743277- 2D Materials and Applications
- Advanced Photocatalysis Techniques
- Graphene research and applications
- Electronic and Structural Properties of Oxides
- MXene and MAX Phase Materials
- ZnO doping and properties
- Catalytic Processes in Materials Science
- Semiconductor materials and devices
- Copper-based nanomaterials and applications
- Diamond and Carbon-based Materials Research
- Ga2O3 and related materials
- Perovskite Materials and Applications
- Gas Sensing Nanomaterials and Sensors
- Quantum Dots Synthesis And Properties
- Advancements in Battery Materials
- TiO2 Photocatalysis and Solar Cells
- Parallel Computing and Optimization Techniques
- Advanced Battery Materials and Technologies
- Distributed and Parallel Computing Systems
- Interconnection Networks and Systems
- CO2 Reduction Techniques and Catalysts
- Topological Materials and Phenomena
- Advanced Condensed Matter Physics
- Ferroelectric and Negative Capacitance Devices
- Multiferroics and related materials
Qingdao University of Science and Technology
2025
Southwest University
2025
Zunyi Medical University
2025
Hubei Provincial Center for Disease Control and Prevention
2023-2025
Changchun University of Chinese Medicine
2023-2025
Northeast Normal University
2025
University of Jinan
2024
University of Science and Technology of China
2024
Qilu University of Technology
2018-2024
Shandong Academy of Sciences
2018-2024
First-principles calculations are performed to study the electronic and magnetic properties of VX(2) monolayers (X = S, Se). Our results unveil that exhibit exciting ferromagnetic behavior, offering evidence existence behavior in pristine 2D monolayers. Furthermore, interestingly, both moments strength coupling increase rapidly with increasing isotropic strain from -5% 5% for It is proposed strain-dependent moment related strong ionic-covalent bonds, while ferromagnetism variation arise...
Very recently, two-dimensional nanosheets of MoSe2, MoTe2 and WS2 were successfully synthesized experimentally [Science, 2011, 331, 568]. In the present work, electronic magnetic properties perfect, vacancy-doped, nonmetal element (H, B, C, N, O, F) adsorbed monolayers are systematically investigated by means first-principles calculations to give a detailed understanding these materials. It is found that: (1) exhibit surprising confinement-induced indirect-direct-gap crossover; (2) among all...
Cu2O microcrystals with well-formed facets were synthesized by a simple hydrothermal method. The surface stabilities and photocatalytic properties of systematically investigated. {100} {110} gradually disappear transform into nanosheets during the photodegradation methyl orange (MO) dye. With increase irradiation time, completely {111} facets. finally formed exhibit stable activities. On basis both experimental analysis theoretical calculations, novel model charge separation among crystal...
The geometric and electronic structures of graphene adsorption on MoS2 monolayer have been studied by using density functional theory. It is found that bound to with an interlayer spacing 3.32 Å a binding energy −23 meV per C atom irrespective arrangement, indicating weak interaction between MoS2. A detailed analysis the structure indicates nearly linear band dispersion relation can be preserved in MoS2/graphene hybrid accompanied small band-gap (2 meV) opening due variation on-site induced...
In recent years, there has been a growing demand for rapid detection methods, leading to the proliferation of biosensors, particularly electrochemical which have garnered substantial attention from researchers. The fusion biosensors with advanced sensing technology given rise diverse array characterized by their capabilities and heightened sensitivity. Consequently, an imperative exists comprehensively recapitulate advances in especially within realm clinical medicine. This review aims...
Lithium-sulfur (Li-S) batteries have many advantages but still face problems such as retarded polysulfides redox kinetics and Li dendrite growth. Most reported single atom catalysts (SACs) for Li-S are based on d-band transition metals whose d orbital constitutes active valence band, which is inclined to occur catalyst passivation. SACs 4f inner of rare earth challenging their great difficulty be activated. In this work, we design synthesize the first metal Sm has electron-rich promote...
Lithium–sulfur batteries (LSBs) are widely regarded as promising next‐generation due to their high theoretical specific capacity and low material cost. However, the practical applications of LSBs limited by shuttle effect lithium polysulfides (LiPSs), electronic insulation charge discharge products, slow LiPSs conversion reaction kinetics. Accordingly, introduction catalysts into is one effective strategy solve issues sluggished LiPS conversion. Because nearly 100% atom utilization...
Here we present first-principles calculations to investigate systematically the electronic behavior and electron energy low-loss spectra (EELS) of monolayer, bilayer, four-layer, bulk configurations periodic GaX (X = S, Se), as well effect mechanical strain on properties monolayer. We predicate that monolayer is a semiconductor with an indirect band gap, however, difference between direct gaps so small electrons can transfer easily this minimum amount thermal energy. Owning strong surface...
Recently, extensive experimental and theoretical studies on single layers of BN, GaN graphene have stimulated enormous interest in exploring the properties these sheets by decorating their surfaces. In present work we discuss half-fluorinated graphene, context intercoupling between strain magnetic property. First-principles calculations reveal that energy difference ferromagnetic antiferromagnetic couplings increases significantly with increasing for sheets. More surprisingly, BN exhibit...
${\text{MoS}}_{2}$, a member of transition metal dichalcogenides (TMDs), has recently emerged as an interesting two-dimensional material due to its unique mechanical, thermal, electronic and optical properties. Unlike graphene which possesses massless Dirac fermions with ultrahigh electron mobility, monolayer ${\text{MoS}}_{2}$ is direct band gap semiconductor. An question arises: Can also possess mobility? Here, using first-principles calculations, we show that allotrope, consists repeated...
Creating a finite band gap, injecting electronic spin, and finding suitable substrate are the three important challenges for building graphene-based devices. Here, first-principles calculations performed to investigate magnetic properties of graphene adsorbed on (111) surface diamond, which is synthesized experimentally [Nature 472, 74 (2011); J. Appl. Phys. 110, 044324 Nano Lett. 12, 1603 (2012); ACS 6, 1018 (2012)]. Our results reveal that diamond semiconductor with gap depending...
Abstract The recent discovery of Ag@AgX (X=Cl, Br, I) plasmonic photocatalysts motivates us to elucidate the origin higher photocatalytic performance compared commonly used TiO 2 ‐based materials. Herein, electronic structure and effective masses electrons at conduction band minimum (CBM) holes valence maximum (VBM) are studied along different directions in silver halide for first time by means first‐principles calculations. It is revealed that smaller mass CBM halides contributes...
Abstract The integration of Artificial Intelligence (AI) in various sectors has led to significant advancements, with the animal industry being no exception. This review aims investigate benefits, limitations, and future prospects AI technology improving welfare. First, it examines role understanding behaviors emotions, providing deeper insights into their well‐being sources stress. Next, paper explores how can revolutionize nutrition through innovative algorithms data analytics. health...
It remains a challenge to explore catalyst that can address the activity and selectivity of electrochemical nitrogen reduction reaction (NRR). One key points is finding means go beyond limitations imposed by linear scaling relations (LSRs). Intermetallic compounds (IMCs) have uniform active site structure with controlled atomic ensemble size electronic be used design catalysts excellent performance. In this study, we calculate adsorption behavior 11 intermediates on (111) surfaces 29 L12...
We studied the electronic and optical properties of N-doped, La-doped, N/La-codoped SrTiO3 by means first-principles DFT calculations to explore physical chemical origin photocatalytic activity these structures under visible light. Our results indicate that introduction La into lattice is in favor incorporation N reduces formation oxygen vacancies with at Sr site, which most favorable structure respect both energetic activity. In codoped configuration, 2p states are passivated strongly mix O...
The photoredox ability of the TiO2 {100}, {101}, and {001} surfaces is investigated by examining trapping energies, sites, relative oxidation reduction potentials simulated photogenerated holes electrons in form more realistic polaronic states on basis density functional electronic structure calculations. Our results enable us to re-estimate their photooxidation ({100} > {101} {001}) photoreduction activities, which rectify conventional understanding. dual functions surface under coordinated...
Humidity has exhibited experimentally either beneficial or detrimental effects on the charge carrier lifetime of CH3NH3PbI3 perovskites, leaving mechanism unresolved. By using ab initio nonadiabatic molecular dynamics simulations, we unveil dual role humidity stemming from complex interplay between water and defects. Beneficially, passivates iodine vacancies (VI) grain boundaries (GBs), mitigating electron trapping by reducing coupling delaying recombination. However, when VI GBs coexist,...
First-principles density functional theory calculations were performed on the electronic properties of substitutional Si, Ge, Sn, and Pb-doped rutile anatase TiO2, where Ti was replaced by dopants, to explore effect dopants band edges their possible efficacy for visible light photocatalysis solar energy conversion. Based optimized structures X-doped defect formation energies states calculated analyze energetic properties, edges, gap states. Our results show that substituing is energetically...