当前位置: X-MOL 学术Appl. Surf. Sci. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
The correlation of NO chemisorption adsorption with its directly catalytic dissociation pathway on β-MnO2(110) and (101) surfaces
Applied Surface Science ( IF 6.3 ) Pub Date : 2021-05-08 , DOI: 10.1016/j.apsusc.2021.150032
Xiao Tan , Suitao Qi , Rui Hua , Chunhai Yi , Bolun Yang

MnO2-based oxide catalysts have recently drawn so much attention owing to its good catalytic activity for NOx direct catalytic decomposition at low-temperature. As the reaction mechanism of NO direct catalytic decomposition on different MnO2 surfaces of has not yet clear, it is important to understand the influence of different crystal surfaces of β-MnO2 on catalytic activity for NO decomposition. The correlation of NO chemisorption with its dissociation pathways on β-MnO2(110) and (101) surfaces are investigated based on density functional theory (DFT) with Vienna Ab-initio Simulation Package (VASP). The calculation results have shown that NO prefers to be adsorbed on β-MnO2(110) instead of β-MnO2(101) surface. The analysis results of density of states and differential charge density indicate that the interaction between NO and β-MnO2(110) surface is stronger and the adsorbed NO had more charge transfer with β-MnO2(110) surface. The effective activation energies of the possible NO dissociation pathways on the β-MnO2(110) and (101) surfaces are 2.57 and 3.07 eV, respectively. The lower energy barrier on β-MnO2(110) must be associated with the bridge adsorption of NO and more electrons transfer from NO to the surface, which is conducive to the breaking of N-O bond.



中文翻译:

化学吸附NO的吸附,其直接催化分解途径上的相关性β-MnO的2(110)和(101)面

基于MnO 2的氧化物催化剂由于其在低温下对NO x直接催化分解的良好催化活性而备受关注。由于没有直接的催化分解的上不同的MnO反应机理2个表面的尚未明确,理解β-MnO的不同晶体表面的影响是很重要的2对催化活性为NO分解。NO化学吸附与β-MnO的其解离途径的相关性2(110)和(101)面基于密度泛函理论(DFT)与维也纳从头计算仿真程序包(VASP)研究。计算结果表明,NO喜欢上β-MnO的被吸附2(110),而不是β-MnO的2(101)表面。态和差分电荷密度的密度的分析结果表明,NO和β-MnO的之间的相互作用2(110)表面是强和所吸附的NO曾与β-MnO的更多的电荷转移2(110)表面。在β-MnO的可能的NO分解途径的有效活化能2(110)和(101)表面分别2.57和3.07电子伏特。在下部的能量势垒β-MnO的2(110)必须使用NO和更多电子的桥吸附相关联从NO转移到表面,这有利于N的断裂--O键。

更新日期:2021-05-08
down
wechat
bug