A5090868129- 2D Materials and Applications
- MXene and MAX Phase Materials
- Graphene research and applications
- Perovskite Materials and Applications
- Electrocatalysts for Energy Conversion
- Ammonia Synthesis and Nitrogen Reduction
- CO2 Reduction Techniques and Catalysts
- Chalcogenide Semiconductor Thin Films
- Nanocluster Synthesis and Applications
- Concrete and Cement Materials Research
- Organic and Molecular Conductors Research
- Metamaterials and Metasurfaces Applications
- Ga2O3 and related materials
- ZnO doping and properties
- Catalysis and Oxidation Reactions
- Topological Materials and Phenomena
- Inorganic and Organometallic Chemistry
- Molecular Junctions and Nanostructures
- Catalytic Processes in Materials Science
- Water Quality Monitoring and Analysis
- Iron-based superconductors research
Northwest University
2015-2025
Institute of Modern Physics
2025
Tianjin Chengjian University
2017
Exploring highly active and cost-effective catalysts for styrene epoxidation is of great significance, but it remains challenging to simultaneously achieve excellent conversion selectivity toward oxide. In this work, the structures performance Co, Fe, Cu single-atom (SACs) in with tert-butyl hydroperoxide (TBHP) are predicted using density functional theory (DFT) calculations. The results reveal that Co-N structure prefers oxide over Fe-N Cu-N structures. This result verified via catalytic...
Abstract The development of advanced spintronic devices requires ultrathin two-dimensional (2D) ferromagnetic (FM) materials with high Curie temperature ( T C ) and large out-of plane magnetic anisotropy energy (MAE). However, the number high- 2D ferromagnets synthesized through top-down experimental methods is very limited. Here, we propose a bottom-up approach for constructing by assembling superatoms. MnSr 9 superatom was first selected as building blocks to construct series square,...
High‐temperature metal phase of bilayer and bulk 1T‐TiSe 2 will undergo two‐stage transition (PT) while monolayer samples only one‐stage PT upon cooling. Such a surprising behavior has not well been understood up to now. In this study, the theoretical calculations with density functional theory revealed that so called is actually traditional PT. One layer × 1 charge wave (CDW) alone, then CDW supercells another subsequently take place further decreasing temperature. Since potential barriers...
High-temperature metal phase of monolayer 1T-VSe2 may transform into a charge density wave (CDW) with certain pseudo-gap at around 350 K upon cooling and then an insulating the entire bandgap 140 further decreasing temperature. Is such seeming quantum transformation two pseudo-gaps opening one by real traditional two-stage transition? In this study, our theoretical calculations functional theory revealed that actually undergoes one-step pre-transformation or pseudo-two-step transition over...
Abstract The miniaturization of electronic devices is increasingly requiring some low-dimensional magnetic materials with excellent properties, so ultra-thin two-dimensional have attracted extensive attention. However, most exfoliated from bulk either lack intrinsic magnetism or low transition temperatures, which greatly limits their practical applications. Here, using superatom TM@Sn 12 (TM = Sc, Ti, V, Cr, Mn, Fe) clusters as building blocks, a series are designed and the underlying...
The 2D van der Waals (vdW) heterostructure C 3 B/C N is a prototype of the pn junction. To understand effects built‐in electrical field on properties this and evolvement under different strain states, electronic structure system systematically calculated analyzed, using first‐principle method tight‐binding (TB) Hamiltonian. Two stable structures two saddle points in potential surface are identified, between which barriers along sliding paths compared. A TB model with 13 parameters...
We perform comprehensive density functional theory calculations of strain effect on electronic structure black phosphorus (BP) and BP nanoribbons. Both uniaxial biaxial are applied, the dramatic change BP's band is observed. Under 0–8% strain, gap can be modulated in range 0.55–1.06 eV, a direct–indirect transition causes over 4% y direction. 0.35–1.09 maintains directly. Applying to nanoribbon, value reduces or enlarges markedly either zigzag nanoribbon armchair nanoribbon. Analyzing...
The development of spintronic devices urgently requires ultra‐thin two‐dimensional (2D) ferromagnetic materials with high Curie temperature ( T c ), C however, there are few natural intrinsic 2D materials. successful synthesis Janus monolayer MoSSe in experiments provides a new approach for designing By replacing transition metal carbides two different atoms, we have designed over 70 MXence and determined that 30+ ground states, which three robust ferromagnetism through density functional...
Na + -conditioned clinoptilolite (NaCC) was evaluated as an efficient softener dealing with aqueous Ca 2+ in cooling-water environments.Thermal conditioning largely improved the softening capability of natural clinoptilolite, and uptake interestingly accelerated solution temperature increased up to a level 70°C (simulating spent cooling water).Batch study on fundamental parameters indicated that adsorption kinetics isotherms using NaCC could, respectively, be expressed by pseudo-first-order...