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Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes
Graphene and other two-dimensional materials offer a new approach to controlling mass
transport at the nanoscale. These materials can sustain nanoscale pores in their rigid …
transport at the nanoscale. These materials can sustain nanoscale pores in their rigid …
Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal–graphene interfaces
The development of catalysts for the hydrogen evolution reaction is pivotal for the hydrogen
economy. Thin iron films covered with monolayer graphene exhibit outstanding catalytic …
economy. Thin iron films covered with monolayer graphene exhibit outstanding catalytic …
The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …
exploring, develo** and optimizing material properties. Methods based on the principles …
Proton transport through nanoscale corrugations in two-dimensional crystals
Defect-free graphene is impermeable to all atoms,,,–and ions, under ambient conditions.
Experiments that can resolve gas flows of a few atoms per hour through micrometre-sized …
Experiments that can resolve gas flows of a few atoms per hour through micrometre-sized …
Gas barrier performance of graphene/polymer nanocomposites
Because of its unique electrical, mechanical, and thermal properties, graphene is being
explored for various applications and has attracted enormous academic and industrial …
explored for various applications and has attracted enormous academic and industrial …
Proton and molecular permeation through the basal plane of monolayer graphene oxide
Abstract Two-dimensional (2D) materials offer a prospect of membranes that combine
negligible gas permeability with high proton conductivity and could outperform the existing …
negligible gas permeability with high proton conductivity and could outperform the existing …
A comparative study on the oxidation of two-dimensional Ti 3 C 2 MXene structures in different environments
The oxidation of two-dimensional Ti3C2 MXene structures has been recognized as a
promising method for the formation of hybrid structures of carbon supported nanotitania …
promising method for the formation of hybrid structures of carbon supported nanotitania …
Subatomic species transport through atomically thin membranes: Present and future applications
BACKGROUND Membranes are thin physical barriers that allow for transport of certain
species while limiting others. Atomically thin two-dimensional (2D) materials are crystalline …
species while limiting others. Atomically thin two-dimensional (2D) materials are crystalline …
Sieving hydrogen isotopes through two-dimensional crystals
One-atom-thick crystals are impermeable to atoms and molecules, but hydrogen ions
(thermal protons) penetrate through them. We show that monolayers of graphene and boron …
(thermal protons) penetrate through them. We show that monolayers of graphene and boron …