Title of article
DFT studies of the pH dependence of the reactivity of methanol on a Pd(1 1 1) surface
Author/Authors
Qi ، نويسنده , , X.Q. and Wei، نويسنده , , Z.D. and Li، نويسنده , , L.L. and Li، نويسنده , , L. and Ji، نويسنده , , M.B. and ZHANG، نويسنده , , Y. and Xia، نويسنده , , M.R. and Ma، نويسنده , , X.L.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
6
From page
208
To page
213
Abstract
The reactivity of methanol catalyzed by Pd(1 1 1) in neutral, acid and alkaline solution is studied with DFT method. A water bilayer with one methanol molecule on the Pd(1 1 1) is used to simulate the environment of methanol in aqueous solution. Acid or alkaline solution is simulated by using one HCl or one NaOH molecule to substitute for one water molecule next to methanol molecule, separately. It has been found that methanol molecule cannot be activated in neutral and acid but be activated noticeably in alkaline solution.
Keywords
Reactivity , Solution/Pd(1 , 1 , 1) , Methanol , DFT
Journal title
Journal of Molecular Structure
Serial Year
2010
Journal title
Journal of Molecular Structure
Record number
1968062
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