TY - JOUR
T1 - Density functional theory calculations of molecular nitrogen on a ruthenium cluster
AU - Shrivastava, Keshav N.
AU - Ammal, S. S.C.
AU - Tsuruya, H.
AU - Takami, S.
AU - Endou, A.
AU - Kubo, M.
AU - Teraishi, K.
AU - Miyamoto, Akira
AU - Ozaki, Atsumu
N1 - Funding Information:
We express our gratefulness to CREST, JST for financial support.
PY - 1999/11/5
Y1 - 1999/11/5
N2 - Density functional theory calculations for the adsorption of molecular nitrogen on a ruthenium surface are reported. It is found that the N2 molecule is adsorbed while standing perpendicular to the triangular surface of Ru6. Doping by K atoms favours the adsorption of molecular nitrogen. 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 the potential for atomic nitrogen is deeper and more stable than that of molecular nitrogen and hence atomic nitrogen is important for catalysis.
AB - Density functional theory calculations for the adsorption of molecular nitrogen on a ruthenium surface are reported. It is found that the N2 molecule is adsorbed while standing perpendicular to the triangular surface of Ru6. Doping by K atoms favours the adsorption of molecular nitrogen. 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 the potential for atomic nitrogen is deeper and more stable than that of molecular nitrogen and hence atomic nitrogen is important for catalysis.
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U2 - 10.1016/S0009-2614(99)00945-8
DO - 10.1016/S0009-2614(99)00945-8
M3 - Article
AN - SCOPUS:0042123095
SN - 0009-2614
VL - 313
SP - 279
EP - 282
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -