230 citations · 686 across the 9 of their papers we have counts for
6 papers · 1 filter
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction
Chen Liang, Bowen Wang, Shaogang Hao +3
Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and propert…
Pressure-enhanced ferromagnetism in layered CrSiTe3 flakes
Cheng Zhang, Yue Gu, Le Wang +7
The research on van der Waals (vdW) layered ferromagnets have promoted the development of nanoscale spintronics and applications. However, low-temperature ferromagnetic properties…
Modulating Electronic Structure of Monolayer Transition Metal Dichalcogenides by Substitutional Nb-Doping
Lei Tang, Runzhang Xu, Junyang Tan +9
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is ch…
Synthesis of ultrahigh-quality monolayer molybdenum disulfide through in-situ defect healing with thiol molecules
Simin Feng, Junyang Tan, Shilong Zhao +7
Monolayer transition metal dichalcogenides (TMDCs) are two-dimensional (2D) materials with many potential applications. Chemical vapour deposition (CVD) is a promising method to sy…
Unsaturated Single Atoms on Monolayer Transition Metal Dichalcogenides for Ultrafast Hydrogen Evolution
Yuting Luo, Shuqing Zhang, Haiyang Pan +14
Large scale implementation of electrochemical water splitting for hydrogen evolution requires cheap and efficient catalysts to replace expensive platinum. Molybdenum disulfide is o…
Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride
Yuanyue Liu, Xiaolong Zou, Boris I. Yakobson
A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than correspondi…