A5076182505- 2D Materials and Applications
- MXene and MAX Phase Materials
- Graphene research and applications
- Advanced Photocatalysis Techniques
- Boron and Carbon Nanomaterials Research
- Topological Materials and Phenomena
- Perovskite Materials and Applications
- Electrocatalysts for Energy Conversion
- Advancements in Battery Materials
- Solid-state spectroscopy and crystallography
- Electronic and Structural Properties of Oxides
- Advanced battery technologies research
- Quantum Dots Synthesis And Properties
- Ammonia Synthesis and Nitrogen Reduction
- Chalcogenide Semiconductor Thin Films
- ZnO doping and properties
- Ga2O3 and related materials
- Advanced Battery Materials and Technologies
- Multiferroics and related materials
- Advanced Condensed Matter Physics
- Hydrogen Storage and Materials
- Inorganic Chemistry and Materials
- Covalent Organic Framework Applications
- Physics of Superconductivity and Magnetism
- Superconductivity in MgB2 and Alloys
Hebei Normal University
2021-2025
Singapore University of Technology and Design
2019-2023
Hunan Normal University
2022
University of Electronic Science and Technology of China
2022
Harbin Institute of Technology
2022
Huzhou University
2022
Queensland University of Technology
2015-2021
Technische Universität Dresden
2020-2021
Brisbane School of Theology
2015-2020
Beijing Institute of Technology
2013
The phase transition of single layer molybdenum disulfide (MoS2) from semiconducting 2H to metallic 1T and then 1T′ phases, the effect on hydrogen evolution reaction (HER) are investigated within this work by density functional theory. Experimentally, 2H-MoS2 has been widely used as an excellent electrode for HER can get charged easily. Here we find that negative charge a significant impact structural in MoS2 monolayer. thermodynamic stability 1T-MoS2 increases with state, comparing...
Recently, partially ionic boron (γ-B28) has been predicted and observed in pure boron, bulk phase controlled by pressure [Nature 2009, 457, 863]. By using ab initio evolutionary structure search, we report the prediction of at a reduced dimension ambient pressure, namely, two-dimensional (2D) boron. This 2D consists graphene-like plane B2 atom pairs with P6/mmm space group six atoms unit cell lower energy than previously reported α-sheet its analogues. Its dynamical thermal stability are...
The inability of membranes to handle a wide spectrum pollutants is an important unsolved problem for water treatment. Here we demonstrate desalination via membrane distillation process using graphene where permeation enabled by nanochannels multilayer, mismatched, partially overlapping grains. Graphene films derived from renewable oil exhibit significantly superior retention vapour flux and salt rejection rates, antifouling capability under mixture saline containing contaminants such as oils...
Two-dimensional (2D) boron sheets have been successfully synthesized in recent experiments, however, some important issues remain, including the dynamical instability, high energy, and active surface of sheets. In an attempt to stabilize 2D layers, we used density functional theory global minimum search with particle-swarm optimization method predict four stable hydride namely C2/m, Pbcm, Cmmm, Pmmn The vibrational normal mode calculations reveal all these structures are dynamically stable,...
Abstract Tuning the bandgap of a semiconductor to achieve strong band‐to‐band visible light absorption is highly desirable but challenging for photocatalysis. This work presents facile molten‐salt‐assisted route prepare red‐colored polymerized carbon nitride (RPCN) nanosheets with remarkable redshifted and narrowed 1.9 eV. Both experimental findings theoretical calculations reveal that alkali heteroatoms are effective tune surface electronic structures nitride, resulting in significantly...
Density functional theory calculations reveal that hybrid carbon nanodots and graphitic nitride can form a type-II van der Waals heterojunction, leading to significant reduction of band gap enhanced visible light response.
Abstract Two‐dimensional (2D) boron sheets have been successfully synthesized in recent experiments, however, some important issues remain, including the dynamical instability, high energy, and active surface of sheets. In an attempt to stabilize 2D layers, we used density functional theory global minimum search with particle‐swarm optimization method predict four stable hydride namely C2/m, Pbcm, Cmmm, Pmmn The vibrational normal mode calculations reveal all these structures are dynamically...
One of the least known compounds among transition metal dichalcogenides (TMDCs) is layered triclinic technetium (TcX2, X = S, Se). In this work, we systematically study structural, mechanical, electronic, and optical properties TcS2 TcSe2 monolayers based on density functional theory (DFT). We find that can be easily exfoliated in a monolayer form because their formation cleavage energy are analogous to those other experimentally realized TMDCs monolayer. By using hybrid DFT functional,...
Layered material MoS2 is widely applied as a promising anode for lithium-ion batteries (LIBs). Herein, scalable and facile dopamine-assisted hydrothermal technique the preparation of strongly coupled nanosheets nitrogen-doped graphene (MoS2 /N-G) composite developed. In this composite, interconnected are well wrapped onto surface graphene, forming unique veil-like architecture. Experimental results indicate that dopamine plays multiple roles in synthesis: binding agent to anchor uniformly...
Two-dimensional layered MXenes are attractive materials for energy storage devices due to their superior electrochemical performance and encouraging capacitances as anode in sodium ion batteries (SIBs). Herein, we report the use of Ti3CN a new promising material SIBs interfacial kinetic properties electrodes. The electrode delivered high specific capacity 507 211.5 mAh g–1 first discharge/charge process, respectively, at current density 20 mA g–1. When tested 500 g–1, discharge was 98.9...
Two-dimensional (2D) materials are promising for use in lithium (Li) electrodes due to their high surface ratio. By using density functional theory (DFT) calculations, we investigate the adsorption and diffusion of Li on a newly predicted 2D GeP3 material [Nano Lett., 2016, 17, 1833]. The most favourable sites identified, semiconducting metallic transition induced by is found, which indicates excellent electrical conductivity. monolayer has an estimated capacity 648 mA h g-1, almost twice...
Efficient yet inexpensive electrocatalysts for oxygen reduction reaction (ORR) are an essential component of renewable energy devices, such as fuel cells and metal-air batteries. We herein interleaved novel Co3O4 nanosheets with graphene to develop a first ever sheet-on-sheet heterostructured electrocatalyst ORR, whose electrocatalytic activity outperformed the state-of-the-art commercial Pt/C exceptional durability in alkaline solution. The composite demonstrates highest all nonprecious...
Spin-polarized materials with Dirac features have sparked great scientific interest due to their potential applications in spintronics. But such a type of structure is very rare and none has been fabricated. Here, we investigate the already experimentally synthesized manganese fluoride (${\mathrm{MnF}}_{3}$) as novel spin-polarized material by using first-principles calculations. ${\mathrm{MnF}}_{3}$ exhibits multiple cones one spin orientation, while it behaves like large gap semiconductor...
Layered graphitic materials exhibit new intriguing electronic structure and the search for types of two-dimensional (2D) monolayer is importance fabrication next generation miniature optoelectronic devices. By means density functional theory (DFT) computations, we investigated in detail structural, electronic, mechanical optical properties single-layer bismuth iodide (BiI3) nanosheet. Monolayer BiI3 dynamically stable as confirmed by computed phonon spectrum. The cleavage energy (Ecl)...
The interlayer coupling in 2D van der Waals (vdW) heterostructures (HTS) plays the main role generating new physics. However, is often weak, and little information on strength of interaction HTS available. On basis density functional theory, we demonstrate that an effective electron can be created C3B/C3N vdW HTS. experimentally synthesized monolayers C3B C3N are p- n-type doped large gap semiconductors, respectively. formed exhibits novel Dirac fermion. strong results a built-in electric...
Density functional theory (DFT) calculations were performed to study the structural, mechanical, electrical, optical properties, and strain effects in single-layer sodium phosphidostannate(II) (NaSnP). We find exfoliation of NaSnP from bulk form is highly feasible because cleavage energy comparable graphite MoS2. In addition, breaking monolayer other widely studied 2D materials, indicating excellent mechanical flexibility NaSnP. Using hybrid method, calculated band gap close ideal solar cell...
Two-dimensional (2D) materials with nodal-loop band crossing have been attracting great research interest. However, it remains a challenge to find 2D nodal loops that are robust against spin-orbit coupling (SOC) and realized in magnetic states. Here, based on first-principles calculations theoretical analysis, we predict monolayer MnN is half metal fully spin polarized loops. We show has ferromagnetic ground state out-of-plane magnetization. Its structure shows metallicity three low-energy...
Metal-organic frameworks (MOFs) have attracted increasing interest for broad applications in catalysis and gas separation due to their high porosity. However, the insulating feature limited active sites hindered MOFs as photocathode materials application photoelectrocatalytic hydrogen generation. Herein, we develop a layered conductive two-dimensional conjugated MOF (2D c-MOF) comprising sp-carbon based on arylene-ethynylene macrocycle ligand via CuO
The coupling of magnetism in multidimensional inorganic electrides has attracted significant attention the fields spintronics, materials science, and chemistry. Inorganic exhibit a wide range promising applications due to their remarkable properties, such as unique magnetic behavior, low work function, nontrivial topological states, high electron mobility. Despite rapid advancements this emerging field, comprehensive reviews on remain scarce. This review aims provide thorough analysis...
Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we discovered new of (labelled as T''), which is confirmed be energetically, dynamically and kinetically stable by our first-principles calculations. The T'' MoS2 exhibits an intrinsic quantum spin Hall (QSH) effect with nontrivial gap large 0.42 eV, suggesting that two-dimensional (2D) topological insulator can...
Two-dimensional (2D) photocatalysts with excellent light absorption and favorable band alignment are critical for highly-efficient water splitting.