A5043229023- Catalytic Processes in Materials Science
- Semiconductor materials and devices
- Electrocatalysts for Energy Conversion
- MXene and MAX Phase Materials
- Ferroelectric and Negative Capacitance Devices
- Fuel Cells and Related Materials
- Nanomaterials for catalytic reactions
- Advancements in Battery Materials
- Advanced Photocatalysis Techniques
- Advanced battery technologies research
- ZnO doping and properties
- Advanced Battery Technologies Research
- Multiferroics and related materials
- Graphene research and applications
- Gas Sensing Nanomaterials and Sensors
- Covalent Organic Framework Applications
- Water Quality Monitoring and Analysis
- Metal and Thin Film Mechanics
- Catalysis and Oxidation Reactions
- Advanced Battery Materials and Technologies
- Ammonia Synthesis and Nitrogen Reduction
- Crystal Structures and Properties
- Paleontology and Stratigraphy of Fossils
- Advanced Vision and Imaging
- 3D Surveying and Cultural Heritage
Zhejiang University
2021-2023
Jiangxi University of Science and Technology
2019-2021
Ganzhou People's Hospital
2019-2021
Northeast Normal University
2019
Yanshan University
2007
Harbin Institute of Technology
2006
Development of efficient bifunctional electrocatalysts for reversible oxygen reduction (ORR) and the evolution reaction (OER) is prime importance in rechargeable metal–air batteries.
The improvement of the photocatalytic performance cobaltporphyrin as CO2 reduction catalysts by chemical modification has become a current research hotspot. Here, we contrastively investigate catalytic two-dimensional (2D) cobaltporphyrin-based organic frameworks linked with phenyl, CoO-cluster, ZnO-cluster, and ZrO-cluster photocatalysts (abbreviated CoP, Co-PMOF, Zn-PMOF, Zr-PMOF, respectively) using density functional theory (DFT) computations. computational results demonstrate that 2D...
With the continuous development and progress of new energy electric vehicles, high-capacity nickel-rich layered oxides are widely used in lithium-ion battery cathode materials, their cycle performance safety have also attracted more attention.
DFT calculations confirmed that the P–N coupled site changed ORR pathway and improved catalytic activity compared with single doping.
In this letter, we systematically studied the relationship between ferroelectricity/anti-ferroelectricity and corresponding phase structures in Hf1-xZrxO2 (HZO) films. Our findings, obtained through ab initio simulations, indicate that orthorhombic-I exhibits greater stability compared to orthorhombic-III tetragonal phases HZO system. Atomic-resolution C s-corrected scanning transmission electron microscopy revealed a direct correlation anti-ferroelectricity materials. Furthermore,...
CO oxidation on MnC<sub>3</sub> and MnC<sub>4</sub> has fast kinetics a low energy barrier.
In this letter, wake-up free La-doped HfO2-ZrO2 (HZO) ferroelectrics are experimentally fabricated using an atomic layer-specific doping (ALSD) technique, which selectively introduces La dopants at effective locations to facilitate the formation of ferroelectric orthorhombic phase. With robust HZO devices that mostly from undesired effect and anti-ferroelectricity were demonstrated over a large range (from 2.9 11.5%). Moreover, remanent polarization good endurance achieved same time (>107...
La-doped Hf0.5Zr0.5O2 (HZO) ferroelectrics have demonstrated great potential to solve the endurance challenge of hafnia-based ferroelectric memory. In this work, we systematically studied doping effects La in HZO by ab initio simulations and theoretically compared it with three other commonly used group-III dopants (Al, Y, Gd). The physical mechanisms behind superior are thoroughly analyzed based on calculation results regarding phase stability, oxygen vacancy formation energy, migration...
We have revisited the water-gas shift reaction catalyzed by iron pentacarbonyl at DFT-B3LYP level. The mechanism proposed Rozanska and Vuilleumier (Inorg. Chem. 2008, 47, 8635-8640) has been followed revised. results show that transition states TS4/5 TS5/2_a actually connect other intermediates rather than those suggested Vuilleumier. Furthermore, entire proven to proceed with processes 1 --> 2 3 4 6 7 2. It is first time species are reported as for this mechanism.
The various COOR mechanisms on MnN<sub>2</sub>-doped graphene (MnN<sub>2</sub>C<sub>2</sub>: MnN<sub>2</sub>C<sub>2</sub>-hex, MnN<sub>2</sub>C<sub>2</sub>-opp, MnN<sub>2</sub>C<sub>2</sub>-pen) were investigated for the first time.
A two-step oxygen vacancy (V <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">O</sub> ) engineering technique is presented to enhance the ferroelectricity of Hf xmlns:xlink="http://www.w3.org/1999/xlink">0.5</sub> Zr O xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> (HZO) film with superior dielectric reliability. The V consists two steps: 1) formation in HZO stabilize orthorhombic phase and 2) passivation annihilate -related defects without...
By employing the first-principles pseudopotential plane-wave method, physical properties of zincblende ZnO are investigated in comparison with those common wurtzite structure. Zincblende is predicted to be a direct gap semiconductor. Compared structure, characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants more covalent bonding. Furthermore, optical including function energy loss were obtained analysed some features....
In recent decades, great expectation has always been placed on catalysts that can convert toxic CO into CO2 under mild conditions. The catalytic mechanism of oxidation by Mn-coordinated N-doped graphene with a single vacancy (MnN3-SV) and double (MnN3-DV) was studied density functional theory (DFT) calculations. Molecular dynamics simulations showed MnN3-SV could not be desorbed from the substrate suitable for use as catalyst. MnN3-DV more (COOR) electronic structure it found Mn atom main...
Abstract We propose an oxygen scavenging technique based on thermodynamic considerations of metal and systems to stabilize the ferroelectric phase enhance ferroelectricity in Hf-based oxides. By using control vacancy concentration oxides, effect this oxides was systematically investigated. It revealed that controlling vacancies during crystallization process is vital importance stabilizing properties. This effective method improving performance materials without employing any dopant
Integrating all structures of the MnN<sub>x</sub> system, MnN<sub>4</sub> shows best ORR and COOR catalytic performance.
The safety performance of batteries is known to be deteriorated by gas evolution. Lithium-rich manganese-based materials exhibit a serious evolution during high-voltage cycles, which hinders their applicability. Herein, 400 mA h lithium–manganese/graphite pouch cell was investigated via drainage method and electrochemical mass spectrometry. Carbon monoxide, carbon dioxide, oxygen were observed the primary gases. charging discharging voltages exceeding 4.5 V main cause In an oxygen-sintering...
Correction for ‘The use of a single-crystal nickel-rich layered NCM cathode excellent cycle performance lithium-ion batteries’ by Qiankun Guo <italic>et al.</italic>, <italic>New J. Chem.</italic>, 2021, <bold>45</bold>, 3652–3659; DOI: 10.1039/d0nj05914e.