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首页> 外文期刊>Catalysis science & technology >Theoretical design of transition metal-doped TiO2 for the selective catalytic reduction of NO with NH3 by DFT calculations
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Theoretical design of transition metal-doped TiO2 for the selective catalytic reduction of NO with NH3 by DFT calculations

机译：过渡金属掺杂TIO2的理论设计，用于通过DFT计算使用NH3选择性催化降低NO

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摘要

Many transition metal oxides supported on TiO2 have been studied for the selective catalytic reduction (SCR) of NO with NH3. However, a trade-off exists between the low-temperature activity and N2 selectivity. To identify the critical factors influencing the activity and N2 selectivity, we chose a series of metal (V, Cr, Mn, Fe, Co, Mo, and Ce)-doped TiO2(101) slabs to investigate the NH3-SCR mechanism by the DFT method. The reaction energy and barrier of every elementary step via the N2 and N2O formation paths were calculated. The apparent activation energies for N2 (Eapp-1) and N2O (Eapp-2) formation can represent the activity and N2 selectivity, respectively. The obtained Eapp-1 and Eapp-2 for all the 3d and 4d transition metal-doped TiO2 catalysts suggested that Mn-, Co-, Ni-, Cu-, Zn-, Pd-, Ag-, and Cd–TiO2 had good low-temperature activity, while TiO2, Cr-, Fe-, Zr-, and Ce–TiO2 had high N2 selectivity. Besides, the linear relationships between Eapp-1, Eapp-2, and the surface oxygen activity indicated that the doping of transition metals affects the surface oxygen activity by the doping effect, electronic structure, and atomic size, leading to different activity and N2 selectivity. This study built a simple model to design transition metal-doped TiO2 with good low-temperature activity and N2 selectivity, which has significance for designing excellent SCR catalysts for practical application.
机译：已经研究了许多在TIO2上支撑的过渡金属氧化物，用于NH3的NO的选择性催化还原（SCR）。但是，低温活动和N2选择性之间存在权衡。为了确定影响活性和N2选择性的关键因素，我们选择了一系列金属（V，CR，MN，FE，CO，MO和CE）掺杂的TiO2（101）平板来研究NH3-SCR机制。 DFT方法。计算了通过N2和N2O地层路径的每个基本步骤的反应能量和障碍。 N2（EAPP-1）和N2O（EAPP-2）形成的表观激活能可以分别表示活性和N2选择性。所有3D和4D过渡金属掺杂TiO2催化剂的EAPP-1和EAPP-2表明，Mn-，Co-，Co-，Ni-，Cu-，Zn-，Pd-，Ag-和Cd – Tio2具有良好低温活性，而TiO2，Cr-，Fe-，ZR-和CE – TiO2具有较高的N2选择性。此外，EAPP-1，EAPP-2和表面氧活性之间的线性关系表明，过渡金属的掺杂会通过掺杂效果，电子结构和原子大小来影响表面氧活性，从而导致不同的活性和N2选择性。这项研究构建了一个简单的模型，以设计具有良好低温活性和N2选择性的过渡金属掺杂TiO2，这对于设计出色的SCR催化剂而言具有重要意义。

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