相关论文: HAADF-STEM Study of Mo/V Distributions in Mo-V-Te-…
The influence of the electric field and electric current on the behavior of oxygen vacancies (VOs) in TiO2 anatase was investigated with Scanning Tunneling Microscopy (STM). At the anatase (101) surface VOs are not stable; they migrate into…
Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling…
The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe$_2$ crystallizes in the 2H semiconducting phase at ambient temperature and…
The simulations of field-evaporation processes for surface atoms on W(011) and Mo(011) surfaces are implemented using first-principles calculations based on the real-space finite-difference method. The threshold values of the external…
Innovative synthetic approaches can yield new phases containing novel structural and magnetic motifs. In this work, we show the synthesis and magnetic characterization of three new and one previously reported layered phase in the…
We present a coupled large-eddy simulation (LES) and bed morphodynamics study to investigate the influence of sediment dynamics on the performance of a utility-scale marine hydrokinetic vertical-axis turbine (VAT) parametrized by an…
The idea of employing non-Abelian statistics for error-free quantum computing ignited interest in recent reports of topological surface superconductivity and Majorana zero modes (MZMs) in FeTe$_{0.55}$Se$_{0.45}$. An associated puzzle is…
Space resolved concentrations of helium He metastable atoms in an atmospheric pressure radio-frequency micro-plasma jet were measured using tunable diode laser absorption spectroscopy. The spatial profile of metastable atoms in the volume…
In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…
Gas-phase methanol was recently detected in a protoplanetary disk for the first time with ALMA. The peak abundance and distribution of methanol observed in TW Hya differed from that predicted by chemical models. Here, the chemistry of…
Aluminum oxide thin films were deposited on silicon substrates under different deposition conditions using pulse pressure metal organic chemical vapour deposition (PP-MOCVD). The current study investigates into the growth mechanism of the…
The recent detection of gas-phase methanol (CH$_3$OH) lines in the disc of TW Hya by Walsh et al. provided the first observational constraints on the complex O-bearing organic content in protoplanetary discs. The emission has a ring-like…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Monolayer MoTe2 exhibits a variety of derivative structural phases and associated novel electronic properties that enable a wealth of potential applications in future electronic and optoelectronic devices. However, a comprehensive study…
We prepare monolayers of tantalum sulfide on Au(111) by evaporation of Ta in a reactive background of H$_2$S. Under sulfur-rich conditions, monolayers of 2H-TaS$_2$ develop, whereas under sulfur-poor conditions TaS forms, a structure that…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
During many of its applications (especially as a catalyst support material), MoO3 acts as a medium for hydrogen storage via hydrogen spillover (H atom donation from proton and electron sources to a support), for which the energetics of H…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
Physical processes that govern the star and planet formation sequence influence the chemical composition and evolution of protoplanetary disks. To understand the chemical composition of protoplanets, we need to constrain the composition and…
The search and exploration of new materials not found in nature is one of modern trends in pure and applied chemistry. In the present work, we report on experimental and \textit{ab initio} density-functional study of the…