THEORETICAL-STUDY OF H-CHEMISORPTION ON NIO - PERFECT SURFACES AND CATION VACANCIES

被引：37

作者：

SURRATT, GT ^{[1
]}

KUNZ, AB ^{[1
]}

机构：

[1] UNIV ILLINOIS,MAT RES LAB,URBANA,IL 61801

来源：

PHYSICAL REVIEW B | 1979年 / 19卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.19.2352

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Self-consistent Hartree-Fock and generalized-valence-bond calculations have been performed using a cluster model for H chemisorption on a NiO (001) surface. The binding energy of the H to Ni or O sites on the surface is found to be less than 0.75 eV while the binding energy to a cation vacancy on the (001) surface and on a crystallite corner is found to be 5.3-7.7 eV. These strongly bonded structures are found to be surface OH- radicals. © 1979 The American Physical Society.

引用

页码：2352 / 2358

页数：7

共 15 条

[1] GAUSSIAN-ORBITAL BASIS SETS FOR FIRST-ROW TRANSITION-METAL ATOMS [J].