High catalytic activity of Ti-porphyrin for NO reduction by CO: a first-principles study

被引：9

作者：

Harrath, K. ^{[1
]}

Boughdiri, S. ^{[1
]}

机构：

[1] Univ Tunis El Manar, Unite Rech Physicochim Mat Etat Condense, Dept Chim, Fac Sci Tunis, Tunis 2092, Tunisia

来源：

RESEARCH ON CHEMICAL INTERMEDIATES | 2018年 / 44卷 / 02期

关键词：

DFT calculations; NO reduction; Ti-porphyrin catalyst; Transition state; POTENTIAL CATALYST; REACTION-MECHANISM; OXIDE CATALYSTS; DFT; PERFORMANCE; COMPLEXES; REMOVAL; INSIGHT; CLUSTER; DENO(X);

D O I：

10.1007/s11164-017-3146-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The present theoretical study was carried out to investigate the NO reduction by CO over a Ti-porphyrin catalyst. Thus, density functional theory with and without the van der Waals correction was employed. The calculated adsorption energies show that the Ti-porphyrin is active in bending the NO and CO molecules. So, we proposed two reaction mechanisms for the NO reduction by CO on Ti-porphyrin. The calculated activation energies show that both mechanisms are plausible and feasible at room temperature. The Ti-porphyrin shows a good catalytic activity to NO reduction by CO compared to conventional Rh7+ cluster catalyst. These results indicate that the Ti-porphyrin is a promising candidate for reducing NO and CO gases from our environment.

引用

页码：957 / 969

页数：13

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