Density-functional-theory calculations of molecular nitrogen on ruthenium cluster
Materials Science
2009-10-31 v1
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.
Cite
@article{arxiv.cond-mat/9908300,
title = {Density-functional-theory calculations of molecular nitrogen on ruthenium cluster},
author = {Keshav N. Shrivastava and S. S. C. Ammal and H. Tsuruya and S. Takami and A. Endou and M. Kubo and K. Teraishi and Akira Miyamoto and Atsumu Ozaki},
journal= {arXiv preprint arXiv:cond-mat/9908300},
year = {2009}
}
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