CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations

Adsorption and diffusion of water on graphene from first principles

Jie Ma,1 Angelos Michaelides,2,* Dario Alfè,3 Laurids Schimka,4 Georg Kresse,4 and Enge Wang5,1 1Institute of Physics, Chinese Academy of Sciences, Box 603, Beijing 100190, China 2London Centre for Nanotechnology & Department of Chemistry, University College London, London WC1H 0AJ, UK 3Department of Earth Sciences & Department of Physics and Astronomy & London Centre for Nanotechnology, London...

Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations.

Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, ...

Identifying Co2 Dissociation Pathways on Stepped and Kinked Copper Surfaces Using First Principles Calculations

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is ...

DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

In the present study we search potential of Pt-decorated graphene (PtG) as a new nanostructure adsorbent for nitrous oxide (N2O) using density functional theory (DFT). After fully relaxation of different possible orientations of N2O-PtG complex, we distinguished two optimized configurations for this system; 1- terminal N-side of gas is oriented towards Pt so that the molec...