Density-functional-theory calculations of molecular nitrogen on ruthenium cluster
Keshav N. Shrivastava, S. S. C. Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, Akira Miyamoto, Atsumu Ozaki
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.
Create a lesson
Related papers
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon
Jean Paul Nery, Raveena Gupta, Olle Hellman et al.
Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger models
Kunyuan Feng, Xibin Liu, Chenchen Liu et al.
Grain Boundary Phase Transitions Enable Diffusionless Climb of Disconnections
Md Sharier Nazim, Giacomo Po, Nikhil Chandra Admal
3D Cloud Component Analysis of Atomic Structures
Pai Li
Benchmarking of Fast and Interpretable UF Machine Learning Potentials
Pawan Prakash, Sam Dong, Richard G. Hennig
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle et al.