Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process

被引:19
作者
Shimada, T
Sakata, K
Homma, T [1 ]
Nakai, H
Osaka, T
机构
[1] Waseda Univ, Dept Appl Chem, Shinjuku Ku, Tokyo 1698555, Japan
[2] Waseda Univ, Dept Chem, Shinjuku Ku, Tokyo 1698555, Japan
关键词
electroless deposition process; Density Functional Theory (DFT); formaldehyde; glyoxylic acid; Cu deposition;
D O I
10.1016/j.electacta.2005.04.051
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
The oxidation mechanism of aldehydes, which are commonly used as reductants for an electroless deposition process, was studied by using Density Functional Theory (DFT) calculations. The reaction pathway of the three aldehydes, i.e., formaldehyde, acetaldehyde and glyoxylic acid, with different functional groups, were examined by calculating energy profiles of all intermediate species. It was indicated that the pathway in an isolated system proceeds via dianion-free intermediate species. Taking the solvation effect into consideration, it was indicated that the oxidation reactions of the three aldehydes preferably proceed at the solid/liquid interface. In combination with a Cu metal cluster as a model of metal surface, it was also indicated that the oxidation reactions proceed preferentially at the Cu surface. It was expected that the adsorption/desorption energy at the Cu surface of glyoxylic acid, which has an electron-accepting carboxyl group, was smaller and substituent effect lead to its high reducibility. (C) 2005 Elsevier Ltd. All rights reserved.
引用
收藏
页码:906 / 915
页数:10
相关论文
共 26 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]   ON STRUCTURE OF CHARGED INTERFACES [J].
BOCKRIS, JO ;
DEVANATHAN, MAV ;
MULLER, K .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1963, 274 (1356) :55-+
[3]   EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].
CLARK, T ;
CHANDRASEKHAR, J ;
SPITZNAGEL, GW ;
SCHLEYER, PV .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301
[4]   Solvent effects .5. Influence of cavity shape, truncation of electrostatics, and electron correlation ab initio reaction field calculations [J].
Foresman, JB ;
Keith, TA ;
Wiberg, KB ;
Snoonian, J ;
Frisch, MJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (40) :16098-16104
[5]  
Frisch M.J., 1998, GAUSSIAN 98
[6]  
HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448800, 10.1063/1.448799]
[7]   Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition [J].
Homma, T ;
Tamaki, A ;
Nakai, H ;
Osaka, T .
JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2003, 559 :131-136
[8]   Molecular orbital study on the reaction mechanisms of electroless deposition processes [J].
Homma, T ;
Komatsu, I ;
Tamaki, A ;
Nakai, H ;
Osaka, T .
ELECTROCHIMICA ACTA, 2001, 47 (1-2) :47-53
[9]   Ab initio molecular orbital study on the oxidation mechanism for dimethylamine borane as a reductant for an electroless deposition process [J].
Homma, T ;
Nakai, H ;
Onishi, M ;
Osaka, T .
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (10) :1774-1778
[10]   ELECTROLESS COPPER DEPOSITION PROCESS USING GLYOXYLIC-ACID AS A REDUCING AGENT [J].
HONMA, H ;
KOBAYASHI, T .
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1994, 141 (03) :730-733