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Benzotriazole Adsorption on Cu2O(111) Surfaces: A First-Principles Study Yong Jiang,*, James B. Adams,, and Donghai Sun
 

Summary: Benzotriazole Adsorption on Cu2O(111) Surfaces: A First-Principles Study
Yong Jiang,*, James B. Adams,, and Donghai Sun
Science and Engineering of Materials Program, Arizona State UniVersity, Tempe, Arizona 85287-1704, and
Department of Chemical and Materials Engineering, Arizona State UniVersity, Tempe, Arizona 85287-6006
ReceiVed: February 5, 2004; In Final Form: June 26, 2004
The adsorption of benzotriazole (BTAH) on Cu2O(111) was investigated with use of first-principles density
functional theory calculations. Two possible adsorption structures were considered for both one-quarter and
full adsorption coverage. We found that BTAH strongly chemisorbs (1.2-1.5 eV) onto Cu2O(111) by forming
a chemical bond with a surface copper atom through nitrogen sp2
lone pairs, and a hydrogen bond with a
surface oxygen atom through a C-H or N-H proton. The chemical interaction between the surface copper
site and the molecule is the combined effect of a strong lone-pair f hybrid Cu-dz2spz -donation and a relatively
weak dyz f 6* back-donation. Vibration calculations were carried out to predict the BTAH-Cu2O stretching
frequencies for both adsorption structures. The calculated stretching frequency (381 and 428 cm-1
) could
overlap with the BTAH benzene-ring torsion band. An estimate for the BTAH-Cu vibrational frequency
(226 and 223.4 cm-1
for two adsorption modes, respectively) is in good agreement with an experimentally
observed Raman peak of 240 cm-1
.

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University

 

Collections: Materials Science