The capture of radioiodine species during nuclear fuel reprocessing and nuclear accidents
is crucial for nuclear safety, environmental protection, and public health. Previously reported …

Graphene-based materials have attracted considerable attentions due to their unique
properties. However, the negligible and uncontrollable band gap of graphene greatly limits …

In the wake of blue phosphorene's (BP) computational discovery and experimental
realization, it has emerged as a versatile material with interesting optical, electrical, and …

Abstract 2D materials such as graphene, MoS2, and hexagonal BN are the most advanced
solid lubricating materials with superior friction and anti‐wear performance. However, as a …

Using calculations from first principles and harmonic transition state theory, we investigated
the permeability of a single graphene sheet to protons and hydrogen atoms. Our results …

Surface reconstruction of AgPd nanoalloys can improve their catalytic activity; however, the
instability of surface oxides formed by reconstruction greatly limits the further application of …

Because of the limited characterization methods of the structures and morphology of N-
doped carbocatalysts that are available at the atomic level, the detailed promotion …

The continuous development of hydrogen-permeation barriers (HPB) based on metal
nitrides highly desires a generic unification of the key thermodynamic and kinetic …

The lattice dynamics and disorder-induced contraction in hydrogenated, fluorinated, and
chlorinated graphene are studied by first-principles simulation. The effects of the …

Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for
hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this …