A5016628527- MXene and MAX Phase Materials
- Photochemistry and Electron Transfer Studies
- Advanced Photocatalysis Techniques
- 2D Materials and Applications
- Spectroscopy and Quantum Chemical Studies
- Hydrogen Storage and Materials
- Advanced Chemical Physics Studies
- Graphene research and applications
- Advancements in Battery Materials
- Free Radicals and Antioxidants
- Gas Sensing Nanomaterials and Sensors
- Advanced Battery Materials and Technologies
- Boron and Carbon Nanomaterials Research
- Luminescence and Fluorescent Materials
- Ammonia Synthesis and Nitrogen Reduction
- Hybrid Renewable Energy Systems
- Catalytic Processes in Materials Science
- Advanced Memory and Neural Computing
- Superconductivity in MgB2 and Alloys
- Inorganic Chemistry and Materials
- Molecular Junctions and Nanostructures
- Crystallography and molecular interactions
- Molecular Sensors and Ion Detection
- Chemical Reactions and Mechanisms
- Analytical Chemistry and Sensors
Yantai University
2015-2024
State Council of the People's Republic of China
2015-2021
Changsha University of Science and Technology
2015-2017
Education Department of Hunan Province
2015-2016
The University of Tokyo
2014
Kyoto University
2014
Hokkaido University
2011-2012
Institute of Theoretical Physics
2009
Jilin University
2009
Beijing Institute of Technology
2009
Ti2C is one of the thinnest layers in MXene family with high potential for applications. In present study, adsorption NH3, H2, CH4, CO, CO2, N2, NO2, and O2 on monolayer Ti2CO2 was investigated by using first-principles simulations to exploit its applications as gas sensor or capturer. Among all molecules, only NH3 could be chemisorbed apparent charge transfer 0.174 e. We further calculated current–voltage (I–V) relation nonequilibrium Green's function (NEGF) method. The transport feature...
Recently, a new two-dimensional (2D) carbon allotrope named penta-graphene was theoretically proposed ( Zhang , S. ; et al. Proc. Natl. Acad. Sci. U.S.A. 2015 112 2372 ) and has been predicted to be the promising candidate for broad applications due its intriguing properties. In this work, by using first-principles simulation, we have further extended potential application of as anode material Li/Na-ion battery. Our results show that theoretical capacity Li/Na ions on reaches up 1489...
Carbon dioxide (CO2) cycloaddition not only produces highly valued cyclic carbonate but also utilizes CO2 as C1 resources with 100% atomic efficiency. However, traditional catalytic routes still suffer from inferior efficiency and harsh reaction conditions. Developing multienergy-field technology expected offers great opportunity for satisfied yield under mild Herein, Zn3In2S6 sulfur vacancies (Sv) was fabricated the assistance of cetyltrimethylammonium bromide (CTAB), which is further...
Monolayer Ti<sub>2</sub>CO<sub>2</sub>: indirect–direct band gap transition under biaxial strain of ∼4% and uniaxial ∼6%.
The development of high-efficiency electrocatalysts for hydrogen evolution reduction (HER)/oxygen (OER) is highly desirable. In particular, metal borides have attracted much attention because their excellent performances. this study, we designed a series by doping transition (TM) in C3B monolayer and further explored potential applications HER/OER via density functional theory (DFT) calculations machine learning (ML) analysis. Our results revealed that the |ΔG*H| values Fe-, Ag-, Re-,...
Xu et al.'s recent experimental work (Adv. Mater. 2017, 29, 1702007) suggested that C3N is a potential candidate as Li-ion battery with unusual electrochemical characteristics. However, the obvious capacity loss (from 787.3 to 383.3 mA h·g–1) occurs after several cycles, which restricts its high performance. To understand and further solve this issue, in present study, we have studied intercalation processes of Li ions into via first-principle simulations. The results reveal theoretical pure...
Excited-state double proton transfer (ESDPT) in the 7-azaindole dimer is investigated using complete active space second-order perturbation theory (CASPT2) method and long-range corrected time-dependent density functional (LC-TDDFT) method. These methods are employed for geometry optimizations as well single-point energy calculations of excited-state potential profiles along reaction paths. It shown that three main routes involving exist. In first route, ESDPT takes place locally excited...
Abstract Experimentally, black phosphorus (BP) displays a promising electrochemical performance as an anode for both Li ion and Na batteries. The feature of fast charge–discharge capability is very desirable material. We investigated the intercalation mechanism single diffusion in BP by means first-principles simulation. found that large tunnel forms because sliding interlayers with within along axis fast. This makes competitive different behaviors are also discussed.
Abstract Improving the high‐rate performance of spinel lithium titanate (Li 4 Ti 5 O 12 , LTO) is one critical requirements to promote its practical application in Li‐ion batteries (LIBs). Herein, possible Li + ion diffusion routes LTO are theoretically analyzed and compared by computational investigation. The calculations show that most feasible path for ions along [110] direction indicated lowest energy barrier. Inspired this prediction, ultrathin [110]‐confined nanoflakes rationally...