Related papers: Hydrogen dynamics on defective monolayer graphene
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption…
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
We have used scanning tunneling microscopy (STM) to investigate two types of hydrogen defect structures on monolayer graphene supported by hexagonal boron nitride (h-BN) in a gated field-effect transistor configuration. The first H-defect…
The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…
Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs),…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
Chemically-active droplets exhibit complex avoiding trajectories. While heterogeneity is inevitable in active matter experiments, it is mostly overlooked in their modelling. Exploiting its geometric simplicity, we fully-resolve the head-on…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…