Ab initio simulations of water/metal interfaces

A Groß, S Sakong - Chemical reviews, 2022 - ACS Publications
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes

L Wang, MSH Boutilier, PR Kidambi, D Jang… - Nature …, 2017 - nature.com
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 …

Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal–graphene interfaces

T Kosmala, A Baby, M Lunardon, D Perilli, H Liu… - Nature Catalysis, 2021 - nature.com
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 …

The ReaxFF reactive force-field: development, applications and future directions

TP Senftle, S Hong, MM Islam, SB Kylasa… - npj Computational …, 2016 - nature.com
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …

Proton transport through nanoscale corrugations in two-dimensional crystals

OJ Wahab, E Daviddi, B **n, PZ Sun, E Griffin… - Nature, 2023 - nature.com
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 …

Gas barrier performance of graphene/polymer nanocomposites

Y Cui, SI Kundalwal, S Kumar - Carbon, 2016 - Elsevier
Because of its unique electrical, mechanical, and thermal properties, graphene is being
explored for various applications and has attracted enormous academic and industrial …

Proton and molecular permeation through the basal plane of monolayer graphene oxide

ZF Wu, PZ Sun, OJ Wahab, YT Tan, D Barry… - Nature …, 2023 - nature.com
Abstract Two-dimensional (2D) materials offer a prospect of membranes that combine
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

R Lotfi, M Naguib, DE Yilmaz, J Nanda… - Journal of Materials …, 2018 - pubs.rsc.org
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 …

Subatomic species transport through atomically thin membranes: Present and future applications

PR Kidambi, P Chaturvedi, NK Moehring - Science, 2021 - science.org
BACKGROUND Membranes are thin physical barriers that allow for transport of certain
species while limiting others. Atomically thin two-dimensional (2D) materials are crystalline …

Sieving hydrogen isotopes through two-dimensional crystals

M Lozada-Hidalgo, S Hu, O Marshall, A Mishchenko… - Science, 2016 - science.org
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 …