Ab initio molecular orbital study of the oxidation mechanism of hypophosphite ion as a reductant for an electroless deposition process

研究成果: Article

33 引用 (Scopus)

抄録

The oxidation (electron emission) mechanism of a hypophosphite ion (H2PO2, which is a representative reducing agent for an electroless deposition process, was studied by an ab initio molecular orbital method. Two types of reaction pathways were examined; namely, the pathway via three-coordinate compound obtained by primary dehydrogenation, and the one via five-coordinate compound by primary addition of OH~. The calculated energy profile showed that the oxidation reaction occurs via five-coordinate compounds. The solvation effect is clarified to make the reaction endothermic, indicating that the reaction preferably proceeds at the solid/ liquid interface, i.e., the surface of the deposits, rather .than in the solution bulk. The catalytic activity of the metal surface, which is one of the most significant factors for the electroless deposition process, was also investigated using Pd (H = 4-7) clusters as a model surface. It was found that one of the most important characters determine the catalytic activity of the deposited metal is the electron-accepting ability from the reductant.

元の言語English
ページ(範囲)1701-1704
ページ数4
ジャーナルJournal of Physical Chemistry B
105
発行部数9
出版物ステータスPublished - 2001 3 8

Fingerprint

electroless deposition
Electroless plating
Reducing Agents
Molecular orbitals
molecular orbitals
Ions
Oxidation
oxidation
catalytic activity
Catalyst activity
Metals
endothermic reactions
ions
Electron emission
Solvation
Reducing agents
liquid-solid interfaces
Dehydrogenation
dehydrogenation
electron emission

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

これを引用

@article{88671db672f040d381a9c9856f90234f,
title = "Ab initio molecular orbital study of the oxidation mechanism of hypophosphite ion as a reductant for an electroless deposition process",
abstract = "The oxidation (electron emission) mechanism of a hypophosphite ion (H2PO2, which is a representative reducing agent for an electroless deposition process, was studied by an ab initio molecular orbital method. Two types of reaction pathways were examined; namely, the pathway via three-coordinate compound obtained by primary dehydrogenation, and the one via five-coordinate compound by primary addition of OH~. The calculated energy profile showed that the oxidation reaction occurs via five-coordinate compounds. The solvation effect is clarified to make the reaction endothermic, indicating that the reaction preferably proceeds at the solid/ liquid interface, i.e., the surface of the deposits, rather .than in the solution bulk. The catalytic activity of the metal surface, which is one of the most significant factors for the electroless deposition process, was also investigated using Pd (H = 4-7) clusters as a model surface. It was found that one of the most important characters determine the catalytic activity of the deposited metal is the electron-accepting ability from the reductant.",
author = "Hiromi Nakai and Takayuki Homma and Isao Komatsu and Tetsuya Osaka",
year = "2001",
month = "3",
day = "8",
language = "English",
volume = "105",
pages = "1701--1704",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "9",

}

TY - JOUR

T1 - Ab initio molecular orbital study of the oxidation mechanism of hypophosphite ion as a reductant for an electroless deposition process

AU - Nakai, Hiromi

AU - Homma, Takayuki

AU - Komatsu, Isao

AU - Osaka, Tetsuya

PY - 2001/3/8

Y1 - 2001/3/8

N2 - The oxidation (electron emission) mechanism of a hypophosphite ion (H2PO2, which is a representative reducing agent for an electroless deposition process, was studied by an ab initio molecular orbital method. Two types of reaction pathways were examined; namely, the pathway via three-coordinate compound obtained by primary dehydrogenation, and the one via five-coordinate compound by primary addition of OH~. The calculated energy profile showed that the oxidation reaction occurs via five-coordinate compounds. The solvation effect is clarified to make the reaction endothermic, indicating that the reaction preferably proceeds at the solid/ liquid interface, i.e., the surface of the deposits, rather .than in the solution bulk. The catalytic activity of the metal surface, which is one of the most significant factors for the electroless deposition process, was also investigated using Pd (H = 4-7) clusters as a model surface. It was found that one of the most important characters determine the catalytic activity of the deposited metal is the electron-accepting ability from the reductant.

AB - The oxidation (electron emission) mechanism of a hypophosphite ion (H2PO2, which is a representative reducing agent for an electroless deposition process, was studied by an ab initio molecular orbital method. Two types of reaction pathways were examined; namely, the pathway via three-coordinate compound obtained by primary dehydrogenation, and the one via five-coordinate compound by primary addition of OH~. The calculated energy profile showed that the oxidation reaction occurs via five-coordinate compounds. The solvation effect is clarified to make the reaction endothermic, indicating that the reaction preferably proceeds at the solid/ liquid interface, i.e., the surface of the deposits, rather .than in the solution bulk. The catalytic activity of the metal surface, which is one of the most significant factors for the electroless deposition process, was also investigated using Pd (H = 4-7) clusters as a model surface. It was found that one of the most important characters determine the catalytic activity of the deposited metal is the electron-accepting ability from the reductant.

UR - http://www.scopus.com/inward/record.url?scp=0035280817&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035280817&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0035280817

VL - 105

SP - 1701

EP - 1704

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 9

ER -