中文摘要：

碳酸钠是一种颇具潜力的燃煤烟气C02固体吸收剂，其脱碳包括物理吸附和化学吸收过程，目前对其脱碳过程微观机理的研究比较缺乏。本文以碳酸钠物理吸附C02为切入点，利用密度泛函理论（DFT）讨论了H20和C02在Na2C03（001）表面的单独吸附及共吸附机制。计算采用周期性平板模型和GGA-PBE泛函，计算结果表明，Na2C03（001）面具有最低的表面能；Na2C03（001）面单独吸附H20的过程属于弱化学吸附，单独吸附C02的过程属于物理吸附；H20和C02在Na2C03（001）面的共吸附无明显竞争作用，与在K2C03（001）表面的吸附情况不同。本文研究结果将为碳酸钠化学吸收C02微观机理的后续研究提供理论依据。

英文摘要：

Sodium carbonate is a promising adsorption for CO2 releasing fi＇om coal-fired power plants. However, there is lack of theoretical study focusing on the carbonization process of Na2CO3. Density functional theory （DFT） has been used to explain the micro-mechanism of C02/H20 adsorption and co-adsorption on the Na2CO3（001） surface. The results shows that the Na2CO3（001） surface has the lowest surface energy. The calculated adsorption energies, charge density population analysis and other parameters indicate that H20 adsorbing on the Na2CO3（001） surface belongs to weak chemisorption while C02 adsorbing on the Na2CO3（001） surface belongs to physisorption. Besides, the interaction energy shows that H20 and COs co-adsorption on the Na2CO3（001） surface does not belong to competitive Langmuir adsorption which is different from the K2CO3（001） surface. This work can Drovide a reference for further research.