Density-functional-theory calculations of molecular nitrogen on ruthenium cluster

TL;DR

This study uses density-functional theory to analyze how molecular nitrogen adsorbs on ruthenium surfaces and clusters, revealing the effects of doping and comparing adsorption energies across different metals.

Contribution

It provides new insights into nitrogen adsorption configurations and the influence of doping on ruthenium, with comparative analysis on iron and osmium clusters.

Findings

Nitrogen adsorbs perpendicular to ruthenium surface

Potassium doping enhances nitrogen adsorption

Ruthenium shows better adsorption than iron or osmium

Abstract

Density-functional-theory calculations for the adsorption of molecular nitrogen on ruthenium surface are reported. It is found that nitrogen molecule is adsorbed while standing perpendicular to the triangular surface of ruthenium. The doping by K atoms favours the adsorption of molecular nitrogen. The calculation of the adsorption energy has also been performed on iron and osmium clusters which shows that ruthenium adsorbs better than iron or osmium. It is found that potential for atomic nitrogen is deeper and more stable than that of molecular nitrogen and hence atomic nitrogen is important for catalysis.