Through DFT calculation, the adsorption properties, geometry changes and charge transfer
of CO 2 molecule on pristine graphene (PG), vacancy defect graphene (VG) and doped …

Ion transport is a significant concept that underlies a variety of technologies including
membrane technology, energy storages, optical, chemical, and biological sensors and ion …

Electronic devices based on two-dimensional (2D) materials will need ultraclean and defect-
free van der Waals (vdW) contacts with three-dimensional (3D) metals. It is therefore …

The dynamic evolution of catalyst structures greatly influences the reactivity, especially sub-
nanometer clusters, exhibiting complex configurational fluctuation. In the present work, we …

Abstract Machine learning is playing an increasing role in the discovery of new materials
and may also facilitate the search for optimum growth conditions for crystals and thin films …

We demonstrate a versatile concept for manipulating morphology of thin (≤ 25 nm) noble-
metal films on weakly interacting substrates using growth of Ag on SiO 2 as a model system …

Structural superlubricity is a special frictionless contact in which two crystals are in
incommensurate arrangement such that relative in‐plane translation is associated with …

We study the diffusion dynamics, the diffusion mechanisms, and the adsorption energetics of
Ag, Au, Cu, and Pd dimers, as well as of Ag trimers on single-layer graphene (SLG) by …

Adopting an advanced microscopic model of the Au–graphite interaction, a systematic study
of Au nanoclusters (up to sizes of 11 238 atoms) on graphene and on graphite is carried out …

Diamond and multi-walled carbon nanotubes (MWCNTs) with excellent hardness and
strength are the ideal reinforcement for tungsten carbide based ceramics due to the wear …