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.

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。