相关论文: Development and Application of a ReaxFF Reactive F…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
Doping MoS$_2$ with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS$_2$ has been previously mainly studied in monolayer or few-layer form, but can also be relevant for applications in many-layer or…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
The distorted phases of monolayer 1T-MoS$_2$ have distinct electronic properties, with potential applications in optoelectronics, catalysis, and batteries. We theoretically investigate the use of Ni-doping to generate distorted 1T phases,…
Controllable doping of two-dimensional materials is highly desired for ideal device performance in both hetero- and p-n homo-junctions. Herein, we propose an effective strategy for doping of MoS2 with nitrogen through a remote N2 plasma…
Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill these requirements are ultrahigh strength lightweight (UHSL)…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for a chemistry of interest, they must be…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
We used a solid-state reaction method to prepare Sn$_{1-x}$Ni$_x$O$_2$ with $x$ = 0, 0.05, 0.1, 0.15 polycrystalline compounds. A rutile phase with tetragonal crystal structure was confirmed by X-ray diffraction. At room temperature, the…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be by tuned a range of methods including substitutional doping or, as recently…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
In this work, diopside (CaMgSi2O6) was doped with fluoride at a level of 1 mol.%, without the formation of any second phase, by a wet chemical precipitation method. The sintered structure of the synthesized nanopowders was studied by X-ray…