选择性催化还原脱硝技术效率高,有望应用于汽车尾气中NOx的排放控制.本文采用5种不同的密度泛函理论,计入色散校正项的影响,预测了选择性催化还原脱硝反应体系中各种气体的标准生成焓以及温度从0K到1000 K时各气体的焓变.与实验比较结果表明,广义密度梯度近似中的BLYP泛函和B3LYP泛函对标准生成焓的预测偏差最小,而本文检验的所有密度泛函理论都能很好地预测气体在0～1000K温度范围内的焓变,可以用于选择性催化还原脱硝反应体系的热量恒算.
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