Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux

Abstract

In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogen-graphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe timescale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at timescales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact

Hydrogen Plasma Treatment of Aligned Multi-Walled Carbon Nanotube Arrays for Improvement of Field Emission Properties

“…Even though the layer of iron particles is not continuous, its presence increased surface conductivity and decreased the penetration of plasma inside the array so that the etching rate of carbon walls decreased. The chemical reactions of hydrogen plasma with carbon materials associated with the formation of volatile compounds have frequently been discussed [ 44 , 45 ]. The gas phase of the reactor is supplied by light hydrocarbon molecules such as CH 4 , C 2 H 2 , C 2 H 4 , C 2 H 6 , etc.…”

Unravelling the correlation of dielectric barrier discharge power and performance of Pt/CeO2catalysts for toluene oxidation

“…The fractured pieces might be induced by thermal stress caused by varying different discharge power with the different electron energy density and number of active particles. 11,35…”

“…The fractured pieces might be induced by thermal stress caused by varying different discharge power with the different electron energy density and number of active particles. 11,35 Pt NP size and dispersion. The HRTEM images and EDX mapping of Pt/CeO 2 and Pt/CeO 2 -Px catalysts (Fig.…”

Deep neural network-based reduced-order modeling of ion–surface interactions combined with molecular dynamics simulation

“…During the exposure of F atoms, a microcanonical (NVE) ensemble of 100 steps (100 fs) was applied to the thermostat region (the remaining slab region, excluding the fixed layer) to model the surface reactions and conformational changes. Then, temperature rescaling was applied for 100 steps of the NVT ensemble with a Berendsen thermostat to reflect internal dissipation [38,39]. After a single incidence of F atom, the products or reflected species beyond the deposition region were deleted to mimic the etching phenomena at the target surface, similarly to our previous study [34].…”