A5086183426- Electronic and Structural Properties of Oxides
- High-pressure geophysics and materials
- Advanced Photocatalysis Techniques
- X-ray Diffraction in Crystallography
- Diamond and Carbon-based Materials Research
- Graphene research and applications
- Quantum Dots Synthesis And Properties
- Chalcogenide Semiconductor Thin Films
- Geomagnetism and Paleomagnetism Studies
- Geological and Geochemical Analysis
- Rare-earth and actinide compounds
- Perovskite Materials and Applications
- Electrocatalysts for Energy Conversion
- Machine Learning in Materials Science
- Crystallization and Solubility Studies
- Acne and Rosacea Treatments and Effects
- Advanced Materials Characterization Techniques
- Fuel Cells and Related Materials
- Copper-based nanomaterials and applications
- ZnO doping and properties
- Advanced materials and composites
- Advanced battery technologies research
- Ammonia Synthesis and Nitrogen Reduction
- Metal Extraction and Bioleaching
- Retinoids in leukemia and cellular processes
Sun Yat-sen University
2020-2025
Nanchang University
2024-2025
Second Affiliated Hospital of Nanchang University
2025
University of Nevada, Las Vegas
2018-2023
Xi'an Technological University
2023
Center for High Pressure Science and Technology Advanced Research
2017-2019
Center for High Pressure Science & Technology Advanced Research
2019
Collaborative Innovation Center of Chemistry for Energy Materials
2015-2016
Fudan University
2014-2016
Shanghai Jiao Tong University
2014
Defects passivation is widely devoted to improving the performance of formamidinium lead triiodide perovskite solar cells; however, effect various defects on α-phase stability still unclear. Here, using density functional theory, we first reveal degradation pathway from α δ phase and investigate energy barrier transition. The simulation results predict that iodine vacancies are most likely trigger degradation, since they obviously reduce α-to-δ transition have lowest formation energies at...
As a model system of 2-D oxide material, layered δ-MnO2 has important applications in Li ion battery systems. is also widely utilized as precursor to synthesize other stable structure variants the MnO2 family, such α-, β-, R-, and γ-phases, which are 3-D interlinked structures with different tunnels. By utilizing stochastic surface walking (SSW) pathway sampling method, we here for first time resolve atomistic mechanism kinetics layer-to-tunnel transition MnO2, that is, from R-phases. The...
Overall structural modification, integrating coating and doping, was developed to enhance the stability Li<sup>+</sup> transport kinetics in a layered Ni-rich cathode, which significantly improves electrochemical performance at high voltage.
The solid phase transition of TiO2, in particular anatase to rutile, has been extensively studied the past 30 years. To seek nucleation site at beginning is highly challenging, which asks for new theoretical techniques with high spatial and temporal resolution. This work reports first evidence on atomic structure sites TiO2 anatase-to-rutile transition. Novel automated methods, namely stochastic surface walking based pathway sampling are utilized resolve lowest energy pathways initial stage...
Theory resolves the anatase–rutile phase junction structure and characterizes its role in photocatalysis as a <italic>single-way valve</italic> modulating electron–hole separation.
X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the of eighth polymorph ROY, form R05.
Tungsten oxide (WO3 ) is an appealing electrocatalyst for the hydrogen evolution reaction (HER) owing to its cost-effectiveness and structural adjustability. However, WO3 displays undesirable intrinsic activity HER, which originates from strong adsorption energy. Herein, effective defect engineering, a atom inserted into interstitial lattice site of tungsten (H0.23 proposed enhance catalytic by adjusting surface electronic structure weakening Experimentally, H0.23 successfully prepared on...
Water in Earth’s deep interior is predicted to be hydroxyl (OH − ) stored nominally anhydrous minerals, profoundly modulating both structure and dynamics of Earth's mantle. Here, we use a high-dimensional neuro-network potential machine learning algorithm investigate the weight percent water incorporation stishovite, main constituent subducted oceanic crust. We found that stishovite prefer forming medium- long-range ordered superstructures, featuring one-dimensional (1D) channels....
Abstract The search for new phases is an important direction in materials science. phase transition of sulfides results significant changes catalytic performance, such as MoS 2 and WS . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material batteries, solar cells, fields. However, no report about the properties other exists. In this study, unit‐cell parameters pentlandite, sulfur‐vacancy enriched hexagonal (hPn), boundary between cPn hPn are determined first time. Compared to...
Hexagonal diamond (HD) was reported 60 years ago and has attracted extensive attention owing to its ultrahigh theoretical hardness, 58% superior cubic counterpart. However, date, synthesizing pure HD under high-pressure high-temperature (HPHT) remains unsuccessful due the limitations of understanding formation mechanism. In this work, employing a systematic molecular dynamics simulation, we directly observe graphite-to-HD transition in nucleation-growth Specifically, is formed quasi-uniaxial...
Based on the DFT calculation of incorporation energy, a CO 2 -assisted phase transition method is designed to separate incorporated Cr( vi ) in CaCO 3 lattice by converting micro-crystals into nano-crystals and restraining re-doping process.
The cycling of hydrogen plays an important role in the geochemical evolution our planet. Under high-pressure conditions, asymmetric hydroxyl bonds tend to form a symmetric O-H-O configuration which H is positioned at center two O atoms. symmetrization O-H improves their thermal stability and as such, water-bearing minerals can be present deeper Earth's lower mantle. However, how exactly recycled from deep mantle remains unclear. Here, we employ first-principles free-energy landscape sampling...
Bicrystalline materials have wide applications from silicon chips to photocatalysis, but the controlled synthesis of nanocrytals with ordered phase junction has been challenging, in particular via chemical synesthetic routes. Here, we propose a general strategy design biphase crystals formed partial solid-to-solid transition perfect junction, e.g., being atomically sharp and built two sets epitaxially joined planes component phases, present such an example by designing, synthesizing,...
The formation of a hexagonal diamond represents one the most intriguing questions in materials science. Under shock conditions, graphite basal plane tends to slide and pucker form diamond. However, how strength determines phase selectivity remains unclear. In this work, using DFT-trained carbon global neural network model, we studied shock-induced transition. poor sliding caused by scarce time under high-strength leads metastable with an orientation relationship (001)
Acne vulgaris (AV), a chronic inflammatory pilosebaceous disorder, affects 80-90% of teenagers. This study aimed to discover lipid profiles and biomarkers the rabbit ear acne model, investigate mechanism isotretinoin in treating at level.
In this article, we report a new super-hydrophobic surface with switchable adhesion that is responsive to both temperature and pH. When the water pH fixed (pH = 7), droplet (4 μL) can roll on at high (45 °C) be pinned low (20 °C). Simultaneously, shows strong dependence of droplet, an acid 2, 4 while basic 11, when constant Reversible transition between adhesive rolling state pinning achieved by simply changing and/or alternately. The smart effect attributed cooperation chemical variation...
Identifying ordering in non-crystalline solids has been a focus of natural science since the publication Zachariasen's random network theory 1932, but it still remains as great challenge century. Literature shows that hierarchical structures, from short-range order first-shell polyhedra to long-range translational periodicity, may survive after amorphization. Here, piece AlPO4, or berlinite, we combine X-ray diffraction and stochastic free-energy surface simulations study its phase...
Cooperative Jahn–Teller (JT) distortion accompanied by electromagnetic lattice coupling plays a crucial role in numerous important phenomena materials science. The JT occurring high-spin 3d4 and 3d9 configurations octahedral complexes is common, but similarly, large due to lifting the degeneracy of t2g orbitals has so far seldomly been observed. Here, we report discovery pressure-induced cooperative effect coupled with volume collapse ∼12.8% magnetic moment from S = 5/2 1/2 at ∼20.9 GPa...