Bromine atom diffusion on stepped and kinked copper surfaces

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

Ionic films on vicinal metal surfaces: enhanced binding due to charge modulation.

NaCl films on Cu(311) exhibit a remarkably strong and localized binding between adlayer and substrate. The binding sites of the ions in the NaCl film with respect to the Cu surface are determined from atomically resolved scanning tunneling microscopy images. A new model is proposed in which the binding mechanism is controlled by the charge modulation of a regularly stepped surface due to the Sm...

First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces

: We have investigated the initial stage of hydrolysis process of Ga-terminated GaN surfaces by using first-principles theoretical calculations. We found that the activation barrier of H2O dissociation at the kinked site of the Ga-terminated GaN surface is about 0.8 eV, which is significantly lower than that at the stepped site of about 1.2 eV. This is consistent with the experimental observati...

Correlation between catalytic activity and bonding and coordination number of atoms and molecules on transition metal surfaces: Theory and experimental evidence.

Correlation between catalytic activity and low-energy local electronic fluctuations in transition metals is proposed. A theory and calculations are presented which indicate that maximum electronic fluctuations take place at high-coordination metal sites. Either (i) atomically rough surfaces that expose to the reactant molecules atoms with large numbers of nonmagnetic or weakly magnetic neighbor...

Structures, electronic properties and stability phase diagrams for copper(I/II) bromide surfaces.

This study presents a comprehensive periodic slab DFT investigation into structures, electronic properties and thermodynamic stability of all plausible terminations of CuBr and CuBr2 surfaces. We first estimate lattice constants, formation and cohesive energies for the two bulk copper bromides before proceeding to analyse geometrical and electronic features of CuBr and CuBr2 configurations. Sur...