A5039306865- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
- Metal-Organic Frameworks: Synthesis and Applications
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Advanced battery technologies research
- Plant and fungal interactions
- Quantum, superfluid, helium dynamics
- Quantum Dots Synthesis And Properties
- Carbon Dioxide Capture Technologies
- Covalent Organic Framework Applications
- Copper-based nanomaterials and applications
- Chalcogenide Semiconductor Thin Films
- Plant Toxicity and Pharmacological Properties
- Electrocatalysts for Energy Conversion
- Catalysis and Oxidation Reactions
- Supercapacitor Materials and Fabrication
- Fuel Cells and Related Materials
- Graphene research and applications
- Phase Equilibria and Thermodynamics
- Computational Drug Discovery Methods
- Thermal properties of materials
- Layered Double Hydroxides Synthesis and Applications
Tsinghua University
2011-2025
Tsinghua–Berkeley Shenzhen Institute
2020-2025
Institute of Materials Research of the Slovak Academy of Sciences
2025
University Town of Shenzhen
2022-2024
American College of Rheumatology
2024
Beijing University of Chemical Technology
2020-2021
Agricultural Bank of China
2019
China Agricultural University
2019
State Key Laboratory of Herbage Improvement and Grassland Agro-ecosystems
2016-2018
Lanzhou University
2016-2018
Lithium-metal batteries (LMBs) are considered as promising next-generation due to their high energy density. However, commercial carbonate electrolytes cannot be used in LMBs poor compatibility with the lithium-metal anode and detrimental hydrogen fluoride (HF) generation by lithium hexafluorophosphate decomposition. By introducing nitrate additive a small amount of tetramethylurea multifunctional cosolvent electrolyte, NO3- , which is usually insoluble, can introduced into solvation...
Abstract In the past decades, much attention has been paid to toxicity assessment of nanoparticles prior clinical and biological applications. While in vitro studies have increasing constantly, vivo not established a unified system until now. Predictive models validated standard methods are imperative. This review summarizes current progress approaches assessing nanotoxicity main systems, including hepatic renal, gastrointestinal, pulmonary, cardiovascular, nervous, immune systems....
Flexible Zn-air batteries (FZABs) have significant potentials as efficient energy storage devices for wearable electronics because of their safeties and high energy-to-cost ratios. However, application is limited by short cycle lives, low discharge capacities per cycle, charge/discharge polarizations. Accordingly, herein, a poly(sodium acrylate)-polyvinyl alcohol (PANa-PVA)-ionic liquid (IL) hydrogel (PANa-PVA-IL) prepared using hygroscopic IL, 1-ethyl-3-methylimidazolium chloride, an...
Development of high-performance lithium metal batteries with a wide operating temperature range is highly challenging, especially in carbonate electrolyte. Herein, multifunctional high-donor-number solvent, tris(pyrrolidinophosphine) oxide (TPPO), introduced into electrolyte to regulate both electrode–electrolyte interfaces. On the one hand, nitrate can be easily dissolved because strong interaction between TPPO and Li+, resulting formation robust ionic conductive Li3N-rich solid interphase,...
Abstract The kinetics difference among multistep electrochemical processes leads to the accumulation of soluble polysulfides and thus shuttle effect in lithium−sulfur (Li−S) batteries. While interaction between catalysts representative species has been reported, root difference, change redox reactions, remains unclear, which significantly impedes design for Li−S Here, this work deciphers electrocatalytic sulfur using tungsten disulfide (WS 2 ) a model system demonstrate efficiency modifying...
The unstable interfacial chemistry between the electrode and carbonate electrolyte greatly hinders development of high-voltage lithium-ion batteries with a Ni-rich cathode. Herein, dimethyl sulfide (DMS), simplest thioether, is successfully used as new type safe low-cost additive in conventional for batteries. electron-donating groups DMS are capable deactivating reactive superoxide radical released from cathode at high voltages inducing robust S-rich interphase, which inhibits continuous...
Recently, machine learning potential (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by underlying ab initio methods. A viable approach to overcome this limitation refine from experimental data, which now can be done efficiently using modern automatic differentiation technique. However, refinement mostly performed thermodynamic properties, leaving most accessible and informative dynamical data (like spectroscopy) unexploited. In work, through a...
NiOx, long studied for its use in nickel-based secondary batteries, has been the subject of much recent interest due to efficacy as an oxygen evolution catalyst. Despite extensive study over more than a century, however, many outstanding questions remain surrounding both structure and activity NiOx. Further compounding this ambiguity is finding that previous experimental work on NiOx may have influenced by incidental doping. Here, we report computational two simplest members family:...
Ball milling is a widely used method to produce graphene and other two-dimensional (2D) materials for both industry research. Conventional ball generates strong impact forces, producing small thick nanosheets that limit their applications. In this study, viscous solvent-assisted planetary has been developed large thin 2D nanosheets. The solvent simultaneously increases the exfoliation energy (Ee) lowers (Ei). Simulations show giant ratio of η = Ee/Ei, solvent, 2 orders magnitude larger than...
In the simulation of molecular systems, underlying force field (FF) model plays an extremely important role in determining reliability simulation. However, quality state-of-the-art fields is still unsatisfactory many cases, and FF parameterization process largely relies on human experience, which not scalable. To address this issue, we introduce DMFF, open-source development platform based automatic differentiation technique. DMFF serves as a powerful tool for both top-down bottom-up...
We use electronic structure calculations to examine the impact of trace flue gas contaminants (nitrogen oxides, sulfur and their hydrates) on two promising coordinatively unsaturated metal–organic framework (MOF) sorbents. Such MOFs have been subject recent intense study since "open metal" sites yield dramatically enhanced uptake CO2 at low partial pressures, ideal for separation applications. However, these adsorption has not seriously considered. Our computational results suggest that open...
We present an entirely ab initio methodology, based on symmetry adapted perturbation theory (SAPT), for constructing force-fields to study CO2 adsorption in nanoporous zeolitic imidazolate frameworks (ZIFs). Our approach utilizes the SAPT energy decomposition generate physically motivated force fields CO2-ZIF interaction, with explicit terms representing exchange, electrostatic, induction and dispersion interactions. Each of these is fit corresponding term decomposition, yielding a field...
Molecular simulations have had a transformative impact on chemists' understanding of the structure and dynamics molecular systems. Simulations can both explain predict chemical phenomena, they provide unique bridge between microscopic macroscopic regimes. The input for such is intermolecular interactions, which then determine forces constituent atoms therefore time evolution equilibrium properties system. However, in practice, accuracy reliability are often limited by fidelity description...
Cu2ZnSnS4–xSex (CZTS) is an important semiconductor with significant potential for applications in the next generation of solar cells. CZTS has optimal band gap (∼1.5 eV) and contains no expensive or toxic elements. However, CZTS-based cells suffer from low efficiency because poor crystal quality, which partly caused by secondary phase formation during synthesis. We use density functional theory+U calculations to systematically investigate stabilities three phases: kesterite, stannite,...
The density functional theory (DFT)+U method is an efficient and effective way to calculate the ground-state properties of strongly correlated transition metal compounds, with U parameters typically determined empirically. Two ab initio methods have been developed compute parameter based on either constrained DFT (CDFT) or unrestricted Hartree-Fock (UHF) theory. Previous studies demonstrated success both in typical open-shell materials such as FeO NiO. In this Communication we report...
We report a new implementation of the density functional embedding theory (DFET) in VASP code, using projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The algorithm generates robust and physically correct potentials, as we verified several test systems including covalently bound molecule, metal surface, bulk semiconductors. show that with resulting potential, embedded cluster models can...
Aqueous batteries, such as aqueous zinc-ion batteries (AZIB), have garnered significant attention because of their advantages in intrinsic safety, low cost, and eco-friendliness. However, electrolytes tend to freeze at temperatures, which limits potential industrial applications. Thus, one the core challenges electrolyte design is optimizing formula prevent freezing while maintaining good ion conductivity. experimental trial-and-error approach inefficient for this purpose, existing...
<title>Abstract</title> The intensive and irreplaceable consumption of precious metals (PMs) including Au, Pd, Pt in the electronic catalysis industries, coupled with their scarcity earth’s crust, demand innovative recycling solutions for PM sustainability<sup>1-8</sup>. However, efforts to recycle PMs from leachates waste are frustrated by an unsatisfactory extraction capacity at low concentrations remain predominantly focused on gold, leaving other unexplored<sup>9-13</sup>. We report...
Understanding single photon emission from defects in hexagonal boron nitride (h-BN) is an essential yet challenging step towards further utilizing the material as a room-temperature quantum device. Here, we systematically examine potential luminescence candidates h-BN using full configuration interaction Monte Carlo approach. With such high-level treatment of electron correlation, can finally determine electronic states all studied, revealing high-spin ground for manipulation and correcting...
Aqueous batteries, such as aqueous zinc-ion batteries (AZIB), have garnered significant attention because of their advantages in intrinsic safety, low cost, and eco-friendliness. However, electrolytes tend to freeze at temperatures, which limits potential industrial applications. Thus, one the core challenges electrolyte design is optimizing formula prevent freezing while maintaining good ion conductivity. experimental trial-and-error approach inefficient for this purpose, existing...
A force field as accurate quantum mechanics (QMs) and fast molecular (MMs), with which one can simulate a biomolecular system efficiently enough meaningfully to get quantitative insights, is among the most ardent dreams of biophysicists—a dream, nevertheless, not be fulfilled any time soon. Machine learning fields (MLFFs) represent meaningful endeavor in this direction, where differentiable neural functions are parametrized fit ab initio energies forces through automatic differentiation. We...