TY - JOUR
T1 - The highly effective catalytic behavior of a metal nanocluster Ru 79 on the dissociation of a N2 molecule - A quantum-chemical calculation
AU - Li, Han Jung
AU - Yeh, Chen Hao
AU - Ho, Jia Jen
N1 - Funding Information:
The National Science Council of Republic of China ( NSC 102-2113-M-003-008-MY4 ) supported this work; the National Center for High-performance Computing provided computer time.
PY - 2014/7/5
Y1 - 2014/7/5
N2 - Density-functional theory calculations for the N2 molecule dissociation on a twinned truncated octahedral (t-TO) Ru79 nanocluster have been investigated. Results demonstrate that dissociating the NN bond of a N2 molecule on a t-TO Ru79 nanocluster has a very low reaction barrier, 0.27 eV. An analysis of the charge indicates that the direction of the 2π* orbital of the adsorbed N2 molecule is parallel to the close-packed Ru atoms on a valley-like active site composed of seven Ru atoms, inducing much transfer of charge from the d orbital of Ru atoms to the 2π* orbital, so producing this small barrier.
AB - Density-functional theory calculations for the N2 molecule dissociation on a twinned truncated octahedral (t-TO) Ru79 nanocluster have been investigated. Results demonstrate that dissociating the NN bond of a N2 molecule on a t-TO Ru79 nanocluster has a very low reaction barrier, 0.27 eV. An analysis of the charge indicates that the direction of the 2π* orbital of the adsorbed N2 molecule is parallel to the close-packed Ru atoms on a valley-like active site composed of seven Ru atoms, inducing much transfer of charge from the d orbital of Ru atoms to the 2π* orbital, so producing this small barrier.
KW - Density-functional theory
KW - Nanocluster
KW - Ru
KW - Twinned truncated octahedral
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U2 - 10.1016/j.catcom.2014.03.030
DO - 10.1016/j.catcom.2014.03.030
M3 - Article
AN - SCOPUS:84899079777
SN - 1566-7367
VL - 52
SP - 5
EP - 9
JO - Catalysis Communications
JF - Catalysis Communications
ER -