Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

Theoretical aspects and evolution of surface diffusion studies are discussed with an
emphasis on non-metallic adsorbates at metal surfaces. A survey of the existing literature is …

The oxidation of CO molecules on Al-embedded graphene has been investigated by using
the first principles calculations. Both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) …

A most basic and puzzling enigma in surface science is the description of the dissociative
adsorption of O 2 at the (111) surface of Al. Already for the sticking curve alone, the …

Topological materials have received much attention because of their robust topological
surface states, which can be potentially applied in electronics and catalysis. Here, we show …

Dissociative adsorption of molecular oxygen on the Al (111) surface exhibits mechanistic
complexity that remains surprisingly poorly understood in terms of the underlying physics …

A robust, efficient, dynamic, and automated nudged elastic band (AutoNEB) algorithm to
effectively locate transition states is presented. The strength of the algorithm is its ability to …

Description of, eg, gas–surface processes calls for a theoretical account of not only ground-
state properties of the system but also excited states and transitions among these states …

The CO oxidation mechanism on graphene with divacancy (DG) embedded with transition
metal from Sc to Zn has been studied by using first principles calculations. The results …

Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …