Density Functional Theory Study on the Interaction of O2 Molecule with Cobalt-(6)Pyrrole Clusters

被引：10

作者：

Dipojono, Hermawan K. ^{[1
]}

Saputro, Adhitya G. ^{[2
]}

Aspera, Susan M. ^{[2
]}

Kasai, Hideaki ^{[2
]}

机构：

[1] Inst Teknol Bandung, Lab Computat Mat Design, Res Grp Engn Phys, Bandung 40132, Indonesia

[2] Osaka Univ, Grad Sch Engn, Dept Appl Phys, Suita, Osaka 5650871, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2011年 / 50卷 / 05期

基金：

日本学术振兴会;

关键词：

NONPLATINUM CATALYSTS; OXYGEN; ADSORPTION; DISSOCIATION; EXCHANGE;

D O I：

10.1143/JJAP.50.055702

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have investigated the interaction between cobalt-(6) pyrrole [Co-(6)Ppy] clusters and O-2 molecule, including the adsorption and dissociation of O-2 molecule using the density functional theory (DFT) calculations. We found that O-2 molecule is adsorbed on Co-(6) Ppy clusters with side-on configuration and the O-O bond length elongated around 10%. The elongation of the O-O bond when O-2 is adsorbed on the clusters will weaken the O-O bond and increase the reactivity of the molecule. The calculated dissociation energies of O-2 molecule on Co-(6) Ppy clusters span from 0.89 to 1.23 eV. The order of the dissociation energy is affected by the amount of the charge transferred from Co-(6) Ppy clusters to the O-2 molecule in the transition state. (C) 2011 The Japan Society of Applied Physics

引用

页数：5

共 24 条

[1]

[Anonymous], COMPUTATIONAL CHEM P

[2]

[Anonymous], 2004, GAUSS 03 REV D 02

[3] A class of non-precious metal composite catalysts for fuel cells [J].

Bashyam, Rajesh ;

Zelenay, Piotr .

NATURE, 2006, 443 (7107) :63-66

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] Adsorption of O2 on Cobalt-(n)Pyrrole Molecules from First-Principles Calculations [J].

Dipojono, Hermawan K. ;

Saputro, Adhitya G. ;

Belkada, Rachid ;

Nakanishi, Hiroshi ;

Kasai, Hideaki ;

David, Melanie ;

Dy, Eben Sy .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2009, 78 (09)

[6] Exploring haem-based alternatives for oxygen reduction catalysis in fuel cells - a status report of our first principles calculations [J].

Dy, E. S. ;

Roman, T. A. ;

Kubota, Y. ;

Miyamoto, K. ;

Kasai, H. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (44)

[7] Molecular precursors in the dissociative adsorption of O-2 on Pt(111) [J].

Eichler, A ;

Hafner, J .

PHYSICAL REVIEW LETTERS, 1997, 79 (22) :4481-4484

[8] Precursor-mediated adsorption of oxygen on the (111) surfaces of platinum-group metals [J].

Eichler, A ;

Mittendorfer, F ;

Hafner, J .

PHYSICAL REVIEW B, 2000, 62 (07) :4744-4755

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

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