A5100772078- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Metal complexes synthesis and properties
- CO2 Reduction Techniques and Catalysts
- Supercapacitor Materials and Fabrication
- Metal-Catalyzed Oxygenation Mechanisms
- Conducting polymers and applications
- 2D Materials and Applications
- Catalytic Processes in Materials Science
- Magnetism in coordination complexes
- Photorefractive and Nonlinear Optics
- Quantum optics and atomic interactions
- Copper-based nanomaterials and applications
- Electronic and Structural Properties of Oxides
- Quantum Information and Cryptography
- Crystal Structures and Properties
- Organic Light-Emitting Diodes Research
- Advanced Control Systems Optimization
- Magnetic and transport properties of perovskites and related materials
- Advanced Photocatalysis Techniques
- Water Quality Monitoring and Analysis
- Advanced Sensor and Energy Harvesting Materials
- Electrocatalysts for Energy Conversion
- ZnO doping and properties
- Nonlinear Optical Materials Research
Dalian Institute of Chemical Physics
2022-2025
Tsinghua University
2022-2024
Chinese Academy of Sciences
2022
Central South University of Forestry and Technology
2021
Central South University
2021
Shanxi University
2021
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature electronic states understand light-matter interactions. While intriguingly rich physics could emerge in magnetic materials, further methodological developments are required deal with time-reversal symmetry breaking, due degeneracy gauge problems caused by low-frequency divergence problem existing formalism. Here we present a gauge-covariant...
The size effect in semiconductor photocatalysis has been widely investigated but still remains elusive. Herein, employing p-type Cu2O nanocubes as the heterogeneous photocatalysts, we propose a feasible optimization strategy to enhance photocatalytic performance of semiconductors. With increasing from 2.5 nm (exciton Bohr radius) 5 (twice exciton radius), corresponding calculated band gap decreases 3.39 2.41 eV, indicating that controlling above twice radius is vital for retaining...
Hydrogenation of metal nitrides is particular interest due to the direct relevance Haber‐Bosch ammonia synthesis. To date, for all bi‐ and multi‐nuclear bridging reported thus far, only those featuring bent M−N−M cores can react with dihydrogen (H2) related H2‐derived species, while vast majority linear congeners cannot. Herein, we present a detailed electronic‐structure study prototypical bimetallic µ‐nitrides [Cp*FeIV(μ‐SEt)2(μ‐N)FeIVCp*][PF6] (1, Cp* = η5‐C5Me5)...
Hydrogenation of metal nitrides is particular interest due to the direct relevance Haber‐Bosch ammonia synthesis. To date, for all bi‐ and multi‐nuclear bridging reported thus far, only those featuring bent M−N−M cores can react with dihydrogen (H2) related H2‐derived species, while vast majority linear congeners cannot. Herein, we present a detailed electronic‐structure study prototypical bimetallic µ‐nitrides [Cp*FeIV(μ‐SEt)2(μ‐N)FeIVCp*][PF6] (1, Cp* = η5‐C5Me5)...
One of the most important nonlinear optical (NLO) effects is second-harmonic generation (SHG), and crystals with strong SHG are called NLO crystals. The traditional anion group theory has guided early discovery crystals, but variety NLO-active motifs discovered so far limited. In this study, material-type unbiased high-throughput first-principles calculations performed to screen thousands materials in a database for at target frequencies. electronic, linear, properties these calculated....
A flexible macrocyclic ligand with two tridentate {CNC} compartments can host Cu ions in reversibly interconvertible states, CuI (1) and mixed-valent Cu1.5 (2). They were characterized by XRD multiple spectroscopic methods, including EPR, UV/Vis absorption MCD, combination TD-DFT CASSCF calculations. 2 features a short Cu⋅⋅⋅Cu distance (≈2.5 Å; compared to ≈4.0 Å 1) very high delocalization energy of 13 000 cm-1 , comparable the state biological CuA site. Electron self-exchange between 1 is...
Abstract The interplay of polarization and magnetism in materials with light can create rich nonlinear magneto-optical (NLMO) effects, the recent discovery two-dimensional (2D) van der Waals magnets provides remarkable control over NLMO effects due to their superb tunability. Here, based on first-principles calculations, we reported giant CrI 3 -based 2D magnets, including a dramatic change second-harmonics generation (SHG) direction (90°) intensity (on/off switch) under magnetization...
A flexible NHC/pyridine macrocyclic ligand scaffold that provides two tridentate {CNC} compartments is shown to host Cu ions in reversibly interconvertible redox states, CuICuI (1) and mixed-valent Cu1.5Cu1.5 (2). They were comprehensively characterized by X-ray diffraction (XRD) multiple spectroscopic methods, including electron paramagnetic resonance (EPR), UV-Vis absorption magnetic circular dichroism (MCD), combination with TD-DFT CASSCF calculations. 2 features an extremely short Cu⋯Cu...
Abstract A flexible macrocyclic ligand with two tridentate {CNC} compartments can host Cu ions in reversibly interconvertible states, I ( 1 ) and mixed‐valent 1.5 2 ). They were characterized by XRD multiple spectroscopic methods, including EPR, UV/Vis absorption MCD, combination TD‐DFT CASSCF calculations. features a short Cu⋅⋅⋅Cu distance (≈2.5 Å; compared to ≈4.0 Å very high delocalization energy of 13 000 cm −1 , comparable the state biological site. Electron self‐exchange between is...
After the ultra-low emission retrofit of power plant units, due to frequent changes in boiler load, many plants tend use excessive ammonia injection ensure that outlet nitrogen oxides (NO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">x</inf> ) concentration selective catalytic reduction (SCR) denitration system meets standard. However, this can lead hazards such as escaping and blocking downstream equipment. To solve problem, paper proposes an...