A5085917284- Nuclear Materials and Properties
- Fusion materials and technologies
- Hydrogen Storage and Materials
- Ammonia Synthesis and Nitrogen Reduction
- Metal and Thin Film Mechanics
- High-pressure geophysics and materials
- Rare-earth and actinide compounds
- Hydrogen embrittlement and corrosion behaviors in metals
- Advanced Chemical Physics Studies
- Fuel Cells and Related Materials
- Microstructure and Mechanical Properties of Steels
- Hybrid Renewable Energy Systems
- Electrocatalysts for Energy Conversion
- Nuclear materials and radiation effects
- Nuclear Physics and Applications
- Nanoporous metals and alloys
- Ion-surface interactions and analysis
- Catalytic Processes in Materials Science
- Nuclear reactor physics and engineering
- Advanced materials and composites
- Radioactive element chemistry and processing
- Muon and positron interactions and applications
- Superconducting Materials and Applications
- Analytical chemistry methods development
- Laser-induced spectroscopy and plasma
Science and Technology on Surface Physics and Chemistry Laboratory
2014-2024
China Academy of Engineering Physics
2012-2024
Mianyang Normal University
2020
Jianghan University
2018
Cornell University
2018
Wenzhou University
2009
State Key Laboratory of Surface Physics
2007
In a systematic investigation of scandium hydrides with high hydrogen content we predict seven phases (ScH4, ScH6, ScH7, ScH8, ScH9, ScH10, and ScH12), which are stable above 150 GPa. Zero point energies essential in determining the pressure ranges within they stable. The interconversion various is intriguing; one case there "return" to lower hydride increasing pressure. We argue that these may be synthesized by compressing mixtures ScH3 H2 New H bonding motifs uncovered, including "H5"...
We report theoretical calculations of the static ground-state structures and pressure-induced phase transformations three scandium hydrides: ScH, ScH2, ScH3. For monohydride, we predict several phases to be more stable at 1 atm than previously suggested rock-salt structure, in particular one P42/mmc symmetry. The NaCl-type structure for ScH takes over 10 GPa dominates a wide pressure range until it is replaced by Cmcm around 265 GPa. Under pressure, experimental P = CaF2-type ScH2 should...
Developing a high-performance nonprecious metal electrocatalyst for water splitting is strong demand the large-scale application of electrochemical H2 production. In this work, we design facile and scalable strategy to activate titanium hydrogen evolution reaction (HER) in alkaline media through incorporating into α-Ti crystal lattice by plasma bombardment. Benefiting from accelerated charge transfer enlarged surface area after treatment, H-incorporated Ti shows remarkably enhanced HER...
Whether PuO2 could be further oxidized is a very important topic in Pu chemistry. Experiments on its oxidation have not completely demonstrated the existence of higher oxides. Here, reaction energies with series molecules and their radiation-induced radicals products are systematically predicted using first-principles calculations. The results show that F2 can react PuO2, indicating higher-valence PuO2-based materials. Moreover, formations PuO2.25, PuO2.25H0.25, PuO2.5H0.5 by reactions O•...
The energetics of some typical nonmetallic impurity atoms (H, He, B, C, N, O, F, Ne, Cl, Ar, Kr, and Xe) in PuO2 are calculated using a projector augmented-wave method under the framework density functional theory. Hubbard parameter U van der Waals corrections used to describe strongly correlated electronic behavior f electrons Pu weak interactions rare gases, respectively. Three incorporation sites atoms, that is, octahedral interstitial, O vacancy, vacancy sites, considered. results...
Combination of nanoconfinement and catalyst addition is a promising strategy to enhance the kinetics reversibility hydrogen storage in complex hydrides. Herein, Ti-loaded high-ordered mesoporous carbons (Ti-OMCs) were directly synthesized via solvent evaporation induced self-assembly method (EISA) with situ crystallization carbonation technology using phenolic resols, tetrabutyl titanate (Ti(OBu)4) triblock copolymer F127 as organic carbon sources, Ti sources templates, respectively. The...
As impurities are virtually impossible to exclude from Pu oxides in realistic environments, understanding the roles of is crucial for applications and designs oxides. Here we perform a systematic first-principles DFT + U calculation find trends transition-metal (TM) behaviors PuO2 terms energetics, atomic properties, oxidation states, electronic structures. The results show that group IV-B elements Ti, Zr, Hf energetically electronically favorable render possibilities forming Pu-TM-O ternary...
We have performed the first-principles method to study structural stability and helium diffusion behavior of Fe-Cr alloys. The calculated bulk modulus 284.935 GPa in non-magnetic (NM) state is good agreement with others. obtained solid evidence that alloy structures meet mechanical criteria lattice dynamics conditions anti-ferromagnetism (AFM) states. Compared γ-Fe, a slightly larger Young's indicates doping Cr helps enhance stiffness material ability resist reversible deformation shear...