A5087099674- High-pressure geophysics and materials
- Inorganic Fluorides and Related Compounds
- 2D Materials and Applications
- Fiber-reinforced polymer composites
- Atmospheric Ozone and Climate
- Electronic and Structural Properties of Oxides
- Magnetic and transport properties of perovskites and related materials
- Graphene research and applications
- Advanced Chemical Physics Studies
- Polymer crystallization and properties
- Geophysics and Sensor Technology
- Methane Hydrates and Related Phenomena
- Quantum Dots Synthesis And Properties
- Perovskite Materials and Applications
- Spacecraft and Cryogenic Technologies
- Asymmetric Hydrogenation and Catalysis
- Recycling and Waste Management Techniques
- Chalcogenide Semiconductor Thin Films
- Ferroelectric and Piezoelectric Materials
- Topological Materials and Phenomena
- Molecular Spectroscopy and Structure
- MXene and MAX Phase Materials
- Advanced Physical and Chemical Molecular Interactions
- Nuclear Materials and Properties
- Polymer Nanocomposites and Properties
Los Alamos National Laboratory
2025
Purdue University West Lafayette
2019-2024
Shandong University
2017-2018
Weihai Science and Technology Bureau
2017
University of Minnesota
1976
Atomically thin materials, leveraging their low-dimensional geometries and superior mechanical properties, are amenable to exquisite strain manipulation with a broad tunability inaccessible bulk or thin-film materials. Such capability offers unexplored possibilities for probing intriguing physics materials science in the 2D limit as well enabling unprecedented device applications. Here, strain-engineered anisotropic optical electrical properties solution-grown, sub-millimeter-size Te...
The conversion of carbon monoxide (CO) to methanol (CH3OH) is an attractive process as it converts a toxic and environmentally harmful gas into widely used industrial chemical via hydrogenation. Traditionally, this catalyzed by Cu-based multicomponent materials, which require high pressures temperatures, making the costly unfriendly. In article, we show that thorium dioxide (ThO2) alternative catalyst earth abundant chemically thermally stable. Using quantum chemistry calculations based on...
Deuterium (D) labeling is of great value in organic synthesis, pharmaceutical industry, and materials science. However, the state-of-the-art deuteration methods generally require noble metal catalysts, expensive deuterium sources, or harsh reaction conditions. Herein, metal-free ultrathin ZnIn2 S4 (ZIS) reported as an effective photocatalyst for visible light-driven reductive carbonyls to produce deuterated alcohols using heavy water (D2 O) sole source. Defective two-dimensional ZIS...
The chemical process of stabilization is a critical step in the fabrication polyacrylonitrile (PAN)-based carbon fibers; it transforms spun polymer precursor into thermally stable ladder compound capable undergoing processes carbonization and graphitization. molecular structure stabilized strongly influences microstructure and, consequently, properties resulting fiber. However, models are lacking, so an understanding role We developed model that combines stochastic reactions with dynamics...
Herein,<italic>via</italic>the first-principles density functional theory, CASTEP code, we investigated the 15 vibrational normal modes of ferroelectric hydrogen-ordered phase ice Ic and two peaks hydrogen bond are clarified.
According to a report, the existence of two characteristic hydrogen bond (H-bond) peaks in translational band ice does not occur high-pressure VIII. To test this, comparative analysis VII and VIII was conducted. We demonstrated that intrinsic H-bond vibration modes found Ic are also fundamental these phases. However, merged with non-H-bond due large red shift H-bonds. A 64-molecule supercell constructed mimic hydrogen-disordered structure VII. Using first-principles density functional...
Abstract The low-dimensional, highly anisotropic geometries, and superior mechanical properties of one-dimensional (1D) nanomaterials allow the exquisite strain engineering with a broad tunability inaccessible to bulk or thin-film materials. Such capability enables unprecedented possibilities for probing intriguing physics materials science in 1D limit. Among techniques introducing controlled strains materials, nanoimprinting embossed substrates attracts increased attention due its...
We devise an approach to link inelastic neutron scattering with photon experiments by computing simulation methods. The dynamic process of 33 normal modes lattice vibration Ice VIII are precisely illustrated based on CASTEP code.
A typical vibrational spectrum in the ice phase has four separate bands: Translation, libration, bending, and stretching. Ice X, final under high pressure, shows an exotic spectrum. Based on harmonic approximation, ideal crystal of X one peak, at 998 cm−1, for Raman scattering two peaks, 450 cm−1 1507 infrared absorption this work. These three characteristic peaks are indicators transition between VII VIII X. Despite many experimental theoretical works only study clearly indicated these...
The metal-to-insulator transition (MIT) in rare earth perovskite oxides has drawn significant research interest for decades to unveil the underlying physics and develop novel electronic materials. Recently, chemical doping induced MIT SmNiO3 been observed experimentally, with its resistivity changed by eight orders of magnitude. mechanism switching from one singly occupied Ni eg orbital two orbitals upon proposed experimentalists verified computation. Here, we tested if this can be generally...
2D rare-earth metal carbides (MXenes) are attractive due to their novel electronic and magnetic properties potential as scalable magnets. In this study, we used density functional theory with the Hubbard U correction characterize structure, termination, magnetism in an out-of-plane ordered containing M3C2Tx MXene, Mo2NdC2T2 (T = O or OH). We investigated effect of parameter on stability two possible termination sites: hollow sites aligned inner Nd atoms (Nd-hollow sites) those closest C...
A typical vibrational spectrum in the ice phase has four separate bands: translation, libration, bending and stretching. Ice X, final under high pressure, shows an exotic spectrum. Theoretically, ideal crystal of X only one peak at 998 cm-1 for Raman scattering two peaks 450 1507 infrared absorption this work. These three characteristic are indicators transition between VII/VIII X. Despite much experimental theoretical work on study clearly indicated these region IR band. The phonon density...
Highlighted by the discovery of high-temperature superconductivity, strongly correlated oxides with highly distorted perovskite structures serve as intriguing model systems for pursuing emerging materials physics and testing technological concepts. While 3d a structure are not uncommon, their 4d counterparts unfortunately rare. In this work, we report tuning electrical optical properties quasi-2D niobate CsBiNb2O7 via hydrogenation. It is observed that hydrogenation induces drastic changes...