A5051491921- MXene and MAX Phase Materials
- Advancements in Battery Materials
- Aluminum Alloys Composites Properties
- Advanced Battery Materials and Technologies
- Gas Sensing Nanomaterials and Sensors
- Advanced Sensor and Energy Harvesting Materials
- Semiconductor materials and interfaces
- Advanced ceramic materials synthesis
- Graphene research and applications
- 2D Materials and Applications
Xi'an Jiaotong University
2022
We conducted a comprehensive density functional theory investigation using the r2SCAN-rVV10 on structural stability and electrochemical properties of boridenes for their use as anode materials in rechargeable alkaline (earth) metal-ion batteries (Li+, Na+, K+, Mg2+ Ca2+). According to first-principles molecular dynamics simulations reaction thermodynamic calculations, Mo4/3B2(OH)2 Mo4/3B2F2 are unstable presence metal ions due surface-conversion reactions between surface terminations...
Although substantial efforts have been made, controllable synthesis of p-type WS2 remains a challenge. In this work, we employ NaCl as seeding promoter to realize vapor-liquid-solid (VLS) growth WS2. Morphological evolution, including one-dimensional (1D) nanowire two-dimensional (2D) planar domain and 2D shape transition domains, can be well-controlled by the temperature sulfur introduction time. A high is required enable WS2, sulfur-rich environment found facilitate high-quality Raman...
Employing first-principles calculations, the energy storage properties and ion diffusion dynamics of Li+, Na+, K+, Mg2+, Ca2+, Zn2+, Al3+ on bare (Mo2/3Sc1/3)2C surface-functionalized (Mo2/3Sc1/3)2CT2 (T = −O, −OH, −F) i-MXenes are predicted. The investigated show weak adsorption ability to Zn2+ regardless surface terminations, excluding their use as anodes for Zn batteries. molecular simulations indicate that alkaline (earth) metal ions (Mo2/3Sc1/3)2C(OH)2 (Mo2/3Sc1/3)2CF2 causes reaction...
Using the r 2 SCAN-rVV10 functional, atomic structures and electrochemical properties of novel MoS ⊥boridene heterostructures in rechargeable alkaline metal-ion batteries (Li + , Na K ) are evaluated.