On the energetics of NH3 adsorption and decomposition on Nb(100) surface:: A UBI-QEP study

被引：5

作者：

Azizian, S ^{[1
]}

Gobal, F

机构：

[1] Bu Ali Sina Univ, Fac Sci, Dept Chem, Hamadan, Iran

[2] Sharif Univ Technol, Dept Chem, Tehran, Iran

来源：

REACTION KINETICS AND CATALYSIS LETTERS | 2002年 / 76卷 / 01期

关键词：

UBI-QEP; ammonia; reaction mechanism; Nb(100);

D O I：

10.1023/A:1015657126416

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

The energetics of the adsorption and decomposition of ammonia on Nb(100) surface was investigated by the method of unity bond index-quadratic exponential potential (UBI-QEP). The experimental as well as theoretically derived atomic heats of adsorption were used as the input data and the results were compared with the findings of local density functional theory (LDFF) and non-local density functional theory (NLDFT). The method was capable of correctly predicting the fragmentation of ammonia on 4-fold hollow sites on the surface of Nb(100) and magnitudes of the heats of adsorption and activation energies were more realistic.

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收藏

页码：43 / 51

页数：9

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