Reaction Mechanism of the Selective Catalytic Reduction of NO with NH_3 and O_2 to N_2 and H_2O

Karl Jug; Thorsten Homann; Thomas Bredow

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Reaction Mechanism of the Selective Catalytic Reduction of NO with NH_3 and O_2 to N_2 and H_2O

机译：NH_3和O_2选择性催化还原NO生成N_2和H_2O的反应机理

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Semiempirical MSINDO calculations were performed to study the selective catalytic reduction of NO to N_2 on vanadium pentoxide supported by anatase. The active part of the surface was modeled by V_2O_7 species bound to the anatase (100) surface, which in turn was modeled by a sufficiently large anatase cluster saturated by H and OH groups at the periphery. The whole reaction mechanism consisted of 24 steps and involved NH_3, NO and O_2 at the reactant side and N_2 and H_2O on the product side. All intermediates and transition structures were optimized under partial relaxation of the surface. The energy profile along the reaction pathway was calculated and it could be shown that the reaction is feasible.

机译：进行了半经验MSINDO计算，以研究由锐钛矿负载的五氧化二钒将NO选择性催化还原为N_2。表面的活性部分是通过与锐钛矿（100）表面结合的V_2O_7物种建模的，而V_2O_7物种又通过周围被H和OH基团饱和的足够大的锐钛矿簇建模。整个反应机理由24个步骤组成，反应物侧涉及NH_3，NO和O_2，产物侧涉及N_2和H_2O。在表面部分松弛的情况下优化了所有中间体和过渡结构。计算了沿着反应路径的能量分布，可以证明该反应是可行的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第15期|共6页
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Karl Jug; Thorsten Homann; Thomas Bredow;
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1. Reaction Mechanism of the Selective Catalytic Reduction of NO with NH_3 and O_2 to N_2 and H_2O [J] . Karl Jug, Thorsten Homann, Thomas Bredow The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第15期

机译：NH_3和O_2选择性催化还原NO生成N_2和H_2O的反应机理
2. A kinetic study of the reactions of Fe~+ with N_2O,N_2,O_2,CO_2 and H_2O,and the ligand-switching reactions Fe~+.X+Y->Fe~+.Y +X (X=N_2,O_2,CO_2;Y=O_2,H_2O) [J] . T.Vondrak, K.R.I.Woodcock, J.M.C.Plane Physical chemistry chemical physics: PCCP . 2006,第4期

机译：Fe〜+与N_2O，N_2，O_2，CO_2和H_2O反应的动力学研究以及配体转换反应Fe〜+ .X + Y-> Fe〜+ .Y + X（X = N_2，O_2， CO_2; Y = O_2，H_2O）
3. Insight into the catalytic performance and NH_3 adsorption under high concentration of CO_2 and/or H_2O conditions on selective catalytic reduction of NO by NH_3 over V_2O_5-WO_3/TiO_2 catalyst [J] . Qing Mengxia, Su Sheng, Qian Kun, Fuel . 2021,第Pta2期

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4. Effect of O_2 content during calcination of V_2O_5?WO_3/TiO_2 catalyst on selective catalytic reduction activity of NO by NH_3 [C] . Xiaomin Hou, Qingya Liu, Zhenyu Liu, Annual International Pittsburgh Coal Conference . 2013

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5. Characterization and reaction mechanism for the selective catalytic reduction of nitrogen oxides using natural and copper modified clay catalysts with ammonia as a reducing agent. [D] . Corral-Avitia, Alba Yadira. 2001

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6. Effects of conformational selectivity and of overlapping kinetically influential ionizations on the characteristics of pH-dependent enzyme kinetics. Implications of free-enzyme pKa variability in reactions of papain for its catalytic mechanism. [O] . K Brocklehurst, S J Willenbrock, E Salih 1983

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7. Catalytic Reduction of N_2 to NH_3 by an Fe−N_2 Complex Featuring a C‑Atom Anchor [O] . Creutz Sidney E., Peters Jonas C. 2014

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8. Final Report of a CRADA Between Pacific Northwest National Laboratory and the General Motors Company (CRADA No. PNNL/271): Degradation Mechanisms of Urea Selective Catalytic Reduction Technology [R] . Kim, D. H., Peden, C. H. F., Howden, K., 2011

机译：太平洋西北国家实验室与通用汽车公司之间CRaDa的最终报告（CRaDa No. pNNL / 271）：尿素选择性催化还原技术的降解机制

Reaction Mechanism of the Selective Catalytic Reduction of NO with NH_3 and O_2 to N_2 and H_2O

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