Open AccessThe vibration and dissociation of NO onPt (111) surface
Author(s) -
吕兵,
令狐荣锋,
宋晓书,
李应发,
Yang Dong
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.226801
Subject(s) - dissociation (chemistry) , scanning tunneling microscope , materials science , degenerate energy levels , density functional theory , vibration , slab , molecular physics , potential energy surface , atomic physics , physics , chemistry , molecule , nanotechnology , computational chemistry , quantum mechanics , geophysics
The absorption of NO on the Pt (111) surface is investigated based on the density functional theory and the periodic slab model. The absorption structure is analyzed through scanning tunneling microscopy (STM) image. The calculated Pt-NO stretching vibration (2) frequency is almost unchanged, and the frequencies of blocked translation (3, 4) and blocked rotation (5, 6) are completely degenerate. The dissociation processes of NO on Pt (111) surface are discussed in detail using the CI-NEB method. The results show that the dissociation of NO on Pt (111) surface is difficult and it must overcome 2.29 eV energy barrier to achieve it.