相关论文: HAADF-STEM Study of Mo/V Distributions in Mo-V-Te-…
The surface structure of SrTiO3(001) thin films homoepitaxially grown by PLD in step-flow mode was characterized using low temperature STM. It was found that one-dimensional (1D) TiOx-based nanostructures were formed on the thin film…
Control over thickness, size, and area of chemical vapor deposition (CVD) grown molybdenum disulfide (MoS2) flakes is crucial for device application. Herein, we report a quantitative comparison of CVD synthesis of MoS2 on SiO2/Si substrate…
Owing to the small energy differences between its polymorphs, MoTe2 can access a full spectrum of electronic states, from the 2H semiconducting state to the 1T semimetallic state, and from the Td Weyl semimetallic state to the…
We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation…
The ability to synthesize high-quality samples over large areas and at low cost is one of the biggest challenges during the developmental stage of any novel material. While chemical vapor deposition (CVD) methods provide a promising…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…
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…
Wettability plays a significant role in controlling multiphase flow in porous media for many industrial applications, including geologic carbon dioxide sequestration, enhanced oil recovery, and fuel cells. Microfluidics is a powerful tool…
Aminopropyl modified mesoporous SiO2 nanoparticles, MCM-41 type, have been synthesized by the co-condensation method from tetraethylorthosilicate (TEOS) and aminopropyltriethoxysilane (APTES). By means of modifying TEOS/APTES ratio we have…
The presence of open active metal sites in Metal-Organic Frameworks (MOFs) exhibit higher catalytic activity. However, rational accomplishment of MOFs in heterogeneous catalysis is limited due to coordination bonds. Recently balanced…
Transition metal spinel oxides comprised of Earth-abundant Mn and Co have long been explored for their use in catalytic reactions and energy storage. However, understanding of functional properties can be challenging due to differences in…
The composition dependence of the structural transition between the monoclinic 1T$^{\prime}$ and orthorhombic T$_{d}$ phases in the Mo$_{1-x}$W$_{x}$Te$_{2}$ Weyl semimetal was investigated by elastic neutron scattering on single crystals…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
We presents results from Smoothed Particle Magnetohydrodynamics simulations of collapsing molecular cloud cores, and dynamo amplification of the magnetic field in the presence of Mach 10 magnetised turbulence. Our star formation simulations…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
We present a detailed investigation of the structure and activity of extended defects namely monoatomic steps on (1x1)-TiO2(110). Specifically, the two most stable <001> and <1-11> step edges are considered. Employing an automated genetic…
Electric conduction mechanisms are studied in the pressed nanoflake powder of the molybdenum-disulfide-oxide (MoSxOy) depending on their content and structure. The MoSxOy nanoflakes were prepared by reaction of (NH4)6Mo7O24 with thiourea in…
We present a radiation-hydrodynamics (RHD) scheme that enables 3D simulations resolving both protostellar interiors and their surrounding accretion flows within a single framework, to clarify how a protostar evolves while interacting with…
AVO4 vanadates are materials of technological importance due to their variety of functional properties. They have applications as scintillators, thermophosphors, photocatalysts, cathodoluminescence, and laser-host materials. Studies at…