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Periodic DFT study of acidic trace atmospheric gas molecule adsorption on Ca and Fe doped MgO (001) surface basic sites

机译：对Ca和Fe的酸性微量气氛气体分子吸附的周期DFT研究掺杂mgO的（001）表面的碱性位

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摘要

The electronic properties of undoped and Ca or Fe doped MgO (001) surfaces, as well as their propensity towards atmospheric acidic gas (CO2, SO2 and NO2) uptake was investigated with an emphasis on gas adsorption on the basic MgO oxygen surface sites, Osurf, using periodic Density Functional Theory (DFT) calculations. Adsorption energy calculations show that MgO doping will provide stronger interactions of the adsorbate with the Osurf sites than the undoped MgO for a given adsorbate molecule. Charge transfer from the iron atom in Fe doped MgO (001) to NO2 was shown to increase the binding interaction between adsorbate by an order of magnitude, when compared to that of undoped and Ca doped MgO (001) surfaces. Secondary binding interactions of adsorbate oxygen atoms were observed with surface magnesium sites at distances close to those of the Mg-O bond within the crystal. These interactions may serve as a preliminary step for adsorption and facilitate further adsorbate transformations into other binding configurations. Impacts on global atmospheric chemistry are discussed as these adsorption phenomena can affect atmospheric gas budgets via altered partitioning and retention on mineral aerosol surfaces.
机译：研究了未掺杂和钙或铁掺杂的MgO（001）表面的电子性质，以及它们对大气酸性气体（CO2，SO2和NO2）吸收的倾向，重点是在基本MgO氧表面位点O上的气体吸附 surf ，使用定期密度泛函理论（DFT）计算。吸附能计算表明，对于给定的吸附物分子，MgO掺杂将比未掺杂的MgO提供更强的被吸附物与O surf 位点的相互作用。与未掺杂和Ca掺杂的MgO（001）表面相比，从Fe掺杂的MgO（001）中的铁原子到NO2的电荷转移显示将吸附物之间的结合相互作用提高了一个数量级。观察到被吸附的氧原子的次级结合相互作用与表面镁位点的距离接近晶体内Mg-O键的距离。这些相互作用可以用作吸附的初步步骤，并促进进一步的吸附物转化成其他结合构型。讨论了对全球大气化学的影响，因为这些吸附现象会通过改变分配和保留在矿物气溶胶表面上而影响大气气体的收支。

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