A5038375764- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Spectroscopy and Laser Applications
- Quantum, superfluid, helium dynamics
- Atmospheric Ozone and Climate
- Catalytic Processes in Materials Science
- Cold Atom Physics and Bose-Einstein Condensates
- Atmospheric chemistry and aerosols
- Catalysis and Oxidation Reactions
- Machine Learning in Materials Science
- Molecular Spectroscopy and Structure
- Molecular Junctions and Nanostructures
- Mass Spectrometry Techniques and Applications
- Atomic and Molecular Physics
- nanoparticles nucleation surface interactions
- Inorganic Fluorides and Related Compounds
- Quantum chaos and dynamical systems
- Electrocatalysts for Energy Conversion
- Laser-Matter Interactions and Applications
- Ammonia Synthesis and Nitrogen Reduction
- Atomic and Subatomic Physics Research
- 14-3-3 protein interactions
- Graphene research and applications
- Protein Structure and Dynamics
- Advancements in Battery Materials
University of New Mexico
2016-2025
Northwestern Polytechnical University
2024-2025
Beijing Institute of Technology
2023-2025
Chongqing University of Technology
2025
University of Oxford
2005-2025
Computational Physics (United States)
2025
Shanxi Medical University
2024-2025
Shaanxi Provincial People's Hospital
2025
Zhengzhou University
2024
Zhumadian Central Hospital
2022-2024
The crystal configuration of sandwiched S–Mo–Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization MoSe2, top layer selenium atoms is substituted by sulfur atoms, while bottom remains intact. material systematically investigated Raman, photoluminescence, transmission electron microscopy, X-ray photoelectron spectroscopy confirmed time-of-flight secondary ion mass spectrometry. Density functional theory...
A simple, general, and rigorous scheme for adapting permutation symmetry in molecular systems is proposed tested fitting global potential energy surfaces using neural networks (NNs). The adaptation realized by low-order invariant polynomials (PIPs) as inputs the NNs. This so-called PIP-NN approach applied to H + H2 Cl analytical these two were accurately reproduced PIP-NN. accuracy of NN was confirmed quantum scattering calculations.
With advances in ab initio theory, it is now possible to calculate electronic energies within chemical (<1 kcal/mol) accuracy. However, still challenging represent faithfully a large number of points with multidimensional analytical function over configuration space, which needed for accurate dynamical studies. In this Review, we discuss our recent work on new potential-fitting approach based artificial neural networks, are ultra-flexible representing any real functions. A unique feature...
By means of first-principles computation, metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) doped hexagonal boron nitride nanosheets (h-BNNSs) have been systematically investigated. The strong interaction between the atoms defect sites in h-BNNS, such as vacancy nitrogen edge, suggests that h-BN (M-BNNSs) should be stable under high temperatures. catalytic activity Co h-BNNS is also investigated by using CO oxidation a probe, calculated low barrier Co-BNNS viable catalyst for oxidation. Based...
A rigorous, general, and simple method to fit global permutation invariant potential energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called polynomial network (PIP-NN) imposes symmetry by in its input a set of functions based on PIPs. For systems with more than three atoms, it shown that the number vector needs be larger internal coordinates order include both primary secondary polynomials. PIP-NN successfully demonstrated atom-triatomic reactive systems, resulting...
Ceria (CeO2 ) supports are unique in their ability to trap ionic platinum (Pt), providing exceptional stability for isolated single atoms of Pt. The reactivity and single-atom Pt species was explored the industrially important light alkane dehydrogenation reaction. Pt/CeO2 catalysts stable during propane dehydrogenation, but not selective propylene. DFT calculations show strong adsorption olefin produced, leading further unwanted reactions. In contrast, when tin (Sn) is added CeO2 , catalyst...
Single-atom catalysts have attracted attention because of improved atom efficiency, higher reactivity, and better selectivity. A major challenge is to achieve high surface concentrations while preventing these atoms from agglomeration at elevated temperatures. Here we investigate the formation Pt single on an industrial catalyst support. Using a combination sensitive techniques such as XPS LEIS, X-ray absorption spectroscopy, electron microscopy, well density functional theory, demonstrate...
Since the discovery that ceria is an active catalyst for selective hydrogenation of alkynes, there has been much debate on catalytic mechanism. In this work, we propose, based density functional theory (DFT) investigations, a mechanism involves heterolytic dissociation H2 at oxygen vacancies CeO2(111), facilitated by frustrated Lewis pairs consisting spatially separated O and Ce sites. The resulting O-H Ce-H species effectively catalyze acetylene, avoiding overstabilization C2H3*...
Many gas-phase chemical reactions proceed via reaction intermediates, supported by potential wells. The characteristics of such complex-forming differ drastically from those for direct that involve barriers. For example, the path a is often barrierless, which results in weak and sometimes negative temperature dependence its rate constant. product angular internal distributions also bear clear signatures. Specifically, distribution (i.e. differential cross-section) dominated scattering...
Dinitrogen conversion to ammonia via electrochemical reduction with over 10% Faradaic efficiency is demonstrated in this work. Co-doped MoS2-x polycrystalline nanosheets S vacancies as the catalysts are loaded onto carbon cloth by hydrothermal growth from Mo, Co, and precursors. A sulfur vacancy on basal plane mimicking natural Mo-nitrogenase active site modified Co doping exhibits superior dinitrogen-to-ammonia activity. Density-functional simulation reveals that free energy barrier, which...
CONSPECTUS: Mode specificity is defined by the differences in reactivity due to excitations various reactant modes, while bond selectivity refers selective breaking a reaction. These phenomena not only shed light on reaction dynamics but also open door for laser control of reactions. The existence mode and indicates that all forms energy are equivalent promoting reactivity, thus defying statistical treatment. They allow enhancement product branching ratio. As result, they central importance...
Vibrating Water Apart The main route for producing hydrogen industrial chemical synthesis is steam reforming, in which water and methane react at high temperatures on nickel catalysts to produce carbon dioxide. For both methane, the initial dissociation step can be promoted by translational energy of a molecule as well its internal vibrational energy, fundamental studies these reactions try determine relative contributions pathways. Although reaction has been studied, only recently have...
In this Perspective, we review recent advances in constructing high-fidelity potential energy surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs, albeit with substantial initial investments, provide significantly higher efficiency than direct dynamics methods and/or high accuracy at a level that is not affordable by on-the-fly approaches. These PESs only are necessity for quantum dynamical studies because of delocalization wave packets but also enable the...
In this review, we survey the latest advances in theoretical understanding of bimolecular reaction dynamics past decade. The remarkable recent progress field has been driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, novel quantum scattering algorithms. Quantum mechanical characterization reactions continues to uncover interesting dynamical phenomena atom-diatom beyond, reaching an unprecedented level...
Abstract The advancement of thin, lightweight, and high‐power electronic devices has increasingly exacerbated issues related to electromagnetic interference heat accumulation. To address these challenges, a spray‐drying‐sintering process is employed assemble chain‐like CoNi flake boron nitride (BN) into hydrangea‐like CoNi@BN heterostructure fillers. These fillers are then composited with polydimethylsiloxane (PDMS) develop CoNi@BN/PDMS composites, which integrate low‐frequency microwave...
Anode-free rechargeable sodium batteries represent one of the ultimate choices for 'beyond-lithium' electrochemical storage technology with high energy. Operated based on sole use active Na ions from cathode, anode-free battery is usually reported quite a limited cycle life due to unstable electrolyte chemistry that hinders efficient plating/stripping at anode and high-voltage operation layered oxide cathode. A rational design toward improving its compatibility electrodes key realize...
Abstract Electromagnetic interference (EMI) shielding materials with low electromagnetic (EM) waves reflection characteristics are ideal for blocking EM radiation and pollution. Materials reflectivity must be constructed using excellent absorption properties. However, simultaneously possessing both EMI performance remain scarce, consequently, multilayer structures need to developed. Poly(p‐phenylene–2,6–benzobisoxazole) nanofibers (PNF) prepared by deprotonation. PNF combined MXene...
Abstract Fluorene‐containing branched poly(aryl‐ether‐ketone) (BFPAEK) with terminal hydroxyl groups is synthesized by random copolycondensation reaction; then, the CF@BFPAEK/PEEK laminated composite prepared “powder impregnation‐high temperature compression molding” method poly(ether‐ether‐ketone) (PEEK) as matrix and BFPAEK‐modified carbon fiber (CF@BFPAEK) reinforcement. When content of units in BFPAEK 10% coating amount on (CF) surface 3 wt%, has outstanding mechanical properties, an...