相关论文: HAADF-STEM Study of Mo/V Distributions in Mo-V-Te-…
A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including…
The peculiarities of superstructural transition (2x4) -> (3x1(6)) on the GaAs(001) surface were studied by the RHEED method in the conditions initiated by a sharp change of the arsenic flux. The specular beam intensities RHEED picture…
Molybdenum disulfide (MoS$_2$) is a prototypical layered transition-metal dichalcogenide whose electrocatalytic performance is governed by a delicate balance between crystallinity, defect density, and electronic conductivity. Here we report…
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising functional material for many applications, e.g. as chemical…
A comparative study of polytetrafluoroethylene (PTFE) surfaces treated by the post-discharge of He and He-O2 plasmas at atmospheric pressure is presented. The characterization of treated PTFE surfaces and the species involved in the surface…
Chemically _ driven isothermal close space vapour transport was used to prepare pure MoO2 films which were eventually converted to MoO3 by annealing in air. According to temperature_dependent Raman measurements, the MoO2/MoO3 phase…
We report an easy and versatile one-step route of synthesis for newly discovered Fe based superconductor LaFeAsO1-d with d = 0.0 to 0.15. Instead of widely used high-pressure-high-temperature (HPHT) synthesis, we applied the normal…
Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
The surface orientation can have profound effects on the atomic-scale processes of crystal growth, and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
The formation of H$^{3+}$ from ethane, propane, and butane dications was investigated with time-dependent density-functional theory (TDDFT) simulations. This approach offers the benefit of simultaneously addressing nuclear and electronic…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
Recently, two kinds of mesoporous catalysts with high propylene selectivity in propane dehydrogenation (PDH) process has been successfully synthesized. The first proposed catalyst is SAPO-34 molecular sieve with hierarchical tuned…
Crystallization of biological molecules has high potential to solve some challenges in drug manufacturing. Thus, understanding the process is critical to efficiently adapting crystallization to biopharmaceutical manufacturing. This article…
We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a…
The improved photocatalytic water splitting using 2D materials has technological importance for economically viable renewable energy. The present study focuses on the effect of uniaxial, biaxial, and vertical strain on the energy gap and…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
Two-dimensional transition metal-dichalcogenides are emerging as efficient and cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, only the edge sites of their trigonal prismatic phase show HER-electrocatalytic…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…