TY - JOUR
T1 - Cluster quantum-chemical MINDO/3 study of HCOOH interactions with nonpolar (101̄0) surface of ZnO
AU - Zhanpeisov, N. U.
AU - Nakatsuji, H.
AU - Hada, M.
AU - Yoshimoto, M.
N1 - Funding Information:
This work was supported by the New Energy and Industrial Technology Development Organization (NEDO) and by Japan Society for the Promotion of Science (JSPS). N.U.Z. thanks JSPS for a grant for staying at Kyoto University under the Fellowship Program for Research in Japan.
PY - 1997/4/11
Y1 - 1997/4/11
N2 - A modified MINDO/3 method was applied to the study of formic acid interactions with a nonpolar (101̄0) surface of pure zinc oxide. Molecular adsorption of both cis- and trans-HCOOH takes place on coordinatively unsaturated active sites including two-coordinated zinc cations, i.e., Zn(2C)/2+ centres. Regular (101̄0) surface of ZnO containing three-coordinated both acid and base centres are inactive at low or room temperatures; they are activated under relatively moderate temperature regions. Dissociative adsorption of HCOOH leads to the formation of a formate anion stabilized on an acid sites and of a proton connected to a basic site. For a formate anion fragment, a bridge or a bidentate structure is energetically more preferable compared to an unidentate structure. On the basis of the computational results, two channels of dissociative adsorption of HCOOH are discussed.
AB - A modified MINDO/3 method was applied to the study of formic acid interactions with a nonpolar (101̄0) surface of pure zinc oxide. Molecular adsorption of both cis- and trans-HCOOH takes place on coordinatively unsaturated active sites including two-coordinated zinc cations, i.e., Zn(2C)/2+ centres. Regular (101̄0) surface of ZnO containing three-coordinated both acid and base centres are inactive at low or room temperatures; they are activated under relatively moderate temperature regions. Dissociative adsorption of HCOOH leads to the formation of a formate anion stabilized on an acid sites and of a proton connected to a basic site. For a formate anion fragment, a bridge or a bidentate structure is energetically more preferable compared to an unidentate structure. On the basis of the computational results, two channels of dissociative adsorption of HCOOH are discussed.
KW - HCOOH
KW - Quantum-chemical study
KW - Zinc oxide
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U2 - 10.1016/S1381-1169(96)00382-2
DO - 10.1016/S1381-1169(96)00382-2
M3 - Article
AN - SCOPUS:0030958173
VL - 118
SP - 69
EP - 77
JO - Journal of Molecular Catalysis A: Chemical
JF - Journal of Molecular Catalysis A: Chemical
SN - 1381-1169
IS - 1
ER -