Dissociation of water on defective carbon substrates

被引：133

作者：

Kostov, MK

Santiso, EE

George, AM

Gubbins, KE

Nardelli, MB ^{[1
]}

机构：

[1] N Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA

[2] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA

[3] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA

[4] Oak Ridge Natl Lab, CCS CSM, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 95卷 / 13期

关键词：

D O I：

10.1103/PhysRevLett.95.136105

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using calculations from first principles, we found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water. This reduction is caused by spin selection rules that allow the system to remain on the same spin surface throughout the reaction.

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页数：4

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