TY - JOUR
T1 - Relativistic density-functional study on the dehydrogenation reactivity of PtMCH2+ (M = Cu, Ag, Au, Pt) toward NH3
AU - Xia, Fei
AU - Chen, Jian
AU - Cao, Zexing
PY - 2006/2/6
Y1 - 2006/2/6
N2 - The reactivity of bimetallic species PtMCH2+(M=Pt,Cu,Ag,Au) toward NH 3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH2+(M=Cu,Ag,Au,Pt) strongly depends on their low energy reactive precursors. The coexistence of the closed- and open-triangular structures as precursors to distinct dehydrogenation channels for PtMCH2+(M=Cu,Ag,Au) make them exhibit similar reactivity. Predicted free energies of the reaction ΔG° and reaction barriers of the key steps reasonably agree with the experimental ratio of the product.
AB - The reactivity of bimetallic species PtMCH2+(M=Pt,Cu,Ag,Au) toward NH 3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH2+(M=Cu,Ag,Au,Pt) strongly depends on their low energy reactive precursors. The coexistence of the closed- and open-triangular structures as precursors to distinct dehydrogenation channels for PtMCH2+(M=Cu,Ag,Au) make them exhibit similar reactivity. Predicted free energies of the reaction ΔG° and reaction barriers of the key steps reasonably agree with the experimental ratio of the product.
UR - https://www.scopus.com/pages/publications/31044450312
U2 - 10.1016/j.cplett.2005.11.012
DO - 10.1016/j.cplett.2005.11.012
M3 - 文章
AN - SCOPUS:31044450312
SN - 0009-2614
VL - 418
SP - 386
EP - 391
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -