Coal-fired power plants, as major anthropogenic CO2 emission sources, constitute one of the largest contributors to global greenhouse gas emissions. Accurately calculating the dispersion process of CO2 emissions from these point sources is crucial, as it will aid in quantifying CO2 emissions using remote sensing measurements. Employing the Lagrangian Particle Dispersion Theory Model (LPDTM), our study involves modeling CO2 diffusion from point sources. Firstly, we incorporated high-resolution DEM (Digital Elevation Model) and artificial building elements obtained through the Adaptive Deep Learning Location Matching Method, which is involved in CO2 simulation. The accuracy of the results was verified using meteorological stations and aircraft measurements. Additionally, we quantitatively analyzed the influence of terrain and artificial building characteristics on high spatial resolution atmospheric CO2 diffusion simulations, revealing the significance of surface characteristics in dispersion modeling. To validate the accuracy of the LPDTM in high-resolution CO2 diffusion simulation, a comparative experiment was conducted at a power plant in Yangzhou, Jiangsu Province, China. The simulated result was compared with observation from aerial flights, yielding the R2 (Correlation Coefficient) of 0.76, the RMSE (Root Mean Square Error) of 0.267 ppm, and the MAE (Mean Absolute Error) of 0.2315 ppm for the comparison of 73 pixels where the plume intersected with flight trajectories. The findings demonstrate a high level of consistency between the modeled CO2 point source plume morphology and concentration quantification and the actual observed outcomes. This study carried out a quantitative assessment of the influence of surface features on high-resolution atmospheric CO2 point source diffusion simulations, resulting in an enhanced accuracy of the simulated CO2 concentration field. It offers essential technological and theoretical foundations for the accurate quantification of anthropogenic CO2 emissions using top-down approaches.