|
Effects of Graphene/BN Encapsulation, Surface Functionalization and Molecular Adsorption on the Electronic Properties of Layered InSe: A First-Principles Study
10.1039/C8CP01146J 2018-04-14 By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules (tetracyanoquinodimethane (TCNQ) and tetra... |
|
|
Nanoscale thermal diffusion during the laser interference ablation by femto-, pico-, and nanosecond pulses in silicon
10.1039/C7CP08458G 2018-04-13 The laser interference ablation in silicon using femto-, pico-, and nanosecond pulses was investigated. The experimental and computational results provide information about nanoscale thermal diffusion during the ultra-short laser-matter interaction. The tempe... |
|
|
Asymmetric Twins in Boron Very Rich Boron Carbide
10.1039/C8CP01429A 2018-04-13 Twin boundaries (TBs) play an essential role in enhancing the mechanical, electronic and transport properties of polycrystalline materials. However, the mechanisms are not well understood. In particular, we considered that they may play an important role in b... |
|
|
Observation of short range order driven large refrigerant capacity in chemically disordered single phase compound Dy2Ni0.87Si2.95
10.1039/C8CP01280F 2018-04-13 In this work, we report the successful synthesis of a new intermetallic compound Dy2Ni0.87Si2.95 forming in single phase only with chemically disordered structure. The random distribution of Ni/Si and crystal defects create a variation in the local electronic... |
|
|
Computational Screening of Single Transition Metal Atom Supported on C2N Monolayer for Electrochemical Ammonia Synthesis
10.1039/C8CP01215F 2018-04-13 Electrochemical reduction of nitrogen (NRR) at ambient conditions using renewable energy is a green and sustainable strategy for NH3 synthesis, which is one of the most important chemicals and carbon-free carriers. Searching for low-cost, highly efficient, an... |
|
|
Phenyl Radical + Propene: A Prototypical Reaction Surface for Aromatic‐Catalyzed 1,2‐Hydrogen‐Migration and Subsequent Resonance‐Stabilized Radical Formation
10.1039/C8CP01159A 2018-04-13 The C9H11 potential energy surface (PES) was experimentally and theoretically explored because it is a relatively simple, prototypical alkylaromatic radical system. Although the C9H11 PES has already been extensively studied both experimentally (under single‐... |
|
|
Ultrasonication induced sp3 hybridization defects in Langmuir-Schaefer layers of turbostratic graphene
10.1039/C8CP01363B 2018-04-13 Ultrasonic homogenization is the method of choice for producing and dispersing graphene. In this paper we show that sp3 hybridization defects introduced by long high-power sonication cause a significant decrease in electrical conductivity. In order to show th... |
|
|
Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
10.1039/C8CP01437J 2018-04-13 Understanding the interaction of hydrogen with layered materials is crucial in the fields of sensors, catalysis, fuel cells and hydrogen storage, among others. Density functional theory, improved by the introduction of van der Waals dispersion forces, provide... |
|
|
Flexible Proton Responsive Ligand-based Mn(I)-Complexes for CO2 Hydrogenation: A DFT Study
10.1039/C7CP08637G 2018-04-13 A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn(I)-complexes have been studied for base free CO2 hydrogenation. We show here that the proton responsive ligand plays a critical role for base free CO2 hydrogenation. Our ca... |
|
|
Characterizing structure and properties of dry and wet polyethylene glycol using multi-scale simulations
10.1039/C8CP01802B 2018-04-13 Simulation results of polyethylene glycol by employing a multi-scale approach combining mesoscopic and atomistic scales to characterize its structural, material and thermal properties in dry and wet environments are reported. After a meso-structure is created... |