CO adsorption on the MnO(100) surface was studied using temperature programmed desorption (TPD) and density functional theory (DFT). TPD results show that CO is weakly-bound on MnO(100), with an experimental adsorption energy of -35.6 ± 2.1 kJ/mol at terrace sites in the low coverage limit. PBE simulations suggest that CO adsorption causes an implausible (2 × 2) surface reconstruction. PBE+U simulations show no signs of surface reconstruction, and provide an accurate estimate of the adsorption energy (-36.4 kJ/mol) when combined with the DFT-D3 method with Becke-Jonson damping to correct for van der Waals interactions. This simulation also shows that CO adsorbs C-down onto the Mn²⁺ terrace site in a tilted geometry, which is also observed experimentally and computationally on the similarly-structured NiO(100) transition metal oxide surface. TPD results for large doses show a plateauing of the coverage at about 0.4 monolayers of CO at 85 K, with a defect coverage equivalent to 0.08 monolayers. Adsorption associated with defect sites is indicated by a high-temperature desorption tail which is not satisfactorily explained by DFT simulations of simple step or oxygen vacancy defects.

使用程序升温解吸（TPD）和密度泛函理论（DFT）研究了MnO（100）表面上的CO吸附。TPD结果表明，CO在MnO（100）上弱结合，在低覆盖范围的梯田部位，实验吸附能量为-35.6±2.1 kJ / mol。PBE模拟表明，CO吸附会导致难以置信的（2×2）表面重建。PBE + U模拟没有显示出表面重建的迹象，当结合DFT-D3方法和Becke-Jonson阻尼来校正范德华相互作用时，可以准确估计吸附能（-36.4 kJ / mol）。该模拟还表明，CO将C-向下吸附到Mn ^2+上。倾斜的几何形状中的平台位置，在相似结构的NiO（100）过渡金属氧化物表面上也通过实验和计算观察到。大剂量的TPD结果显示，在85 K时，约0.4单层CO的覆盖率达到稳定水平，缺陷覆盖率等于0.08单层。高温脱附尾部表明了与缺陷部位相关的吸附，而简单步骤或氧空位缺陷的DFT模拟未能令人满意地解释该现象。