丙烯选择性催化还原NO的钯催化剂的理论研究  

A theoretical study on palladium as catalyst for SCR of NO by propene

作　　者：许晶[1] 戴柏青[1] 

机构地区：[1]哈尔滨师范大学化学系,黑龙江哈尔滨150080

出　　处：《化学工程师》2005年第11期21-23,共3页Chemical Engineer

基　　金：黑龙江省教育厅科学技术项目(10511027)

摘　　要：采用密度泛函理论(DFT)方法在B3LYP/lanl2dz水平上,选择金属钯(111)晶面上的单个Pd原子作为催化剂活化中心,对丙烯在金属钯上选择性催化还原NO的反应机理进行了理论研究,计算了反应物、过渡态、产物的几何构型和反应势垒,并通过振动分析和内禀反应坐标(IRC)对过渡态加以确认,完整地给出了反应沿极小能量途径的变化过程。结果表明,活化势垒太高,反应很难进行,所以单个钯原子不具有催化活性。Taking a single atom of Pd on the crystal face （ 111 ） of palladium as the active center of the catalyst, the SCR reaction mechanism of NO by propene was studied＇ theoretically by using DFT the B3LYP/LanL2dz level.The geometries of reactants, intermediate, transition state, product, and the energy barrier of reaction were calculated.The transition state was confirmed by vibration analysis and IRC calculation, and the whole process reaction on the way of minimum energy path was given. The results indicate that a single atom of Pd is unavailable for catalysis owing to its too high activation energy.

关 键 词：NO PD催化剂 选择性催化还原 DFT/B3LYP 

分 类 号：TQ426.6[化学工程]