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首页> 外文期刊>Planetary and space science >DFT study of electronic and redox properties of TiO_2 supported on olivine for modelling regolith on Moon and Mars conditions
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DFT study of electronic and redox properties of TiO_2 supported on olivine for modelling regolith on Moon and Mars conditions

机译：DFT研究橄榄石上负载的TiO_2的电子和氧化还原特性，用于模拟月球和火星条件下的重灰石

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Titanium dioxide (TiO2) is one of the most studied oxides in photocatalysis, due to its electronic structure and its wide variety of applications, such as gas sensors and biomaterials, and especially in methane-reforming catalysis. Titanium dioxide and olivine have been detected both on Mars and our Moon. It has been postulated that on Mars photocatalytic processes may be relevant for atmospheric methane fluctuation, radicals and perchlorate pro-ductions etc. However, to date no investigation has been devoted to modelling the properties of TiO2 adsorbed on olivine surface.The goal of this study is to investigate at atomic level with electronic structure calculations based on the Density Functional Theory (DFT), the atomic interactions that take place during the adsorption processes for formation of a TiO regolith. These models are formed with different titanium oxide films adsorbed on olivine (forsterite) surface, one of the most common minerals in Universe, Earth, Mars, cometary and interstellar dust. We propose three regolith models to simulate the principal phases of titanium oxide (TiO, Ti2O3 and TiO2). The models show different adsorption processes Le. physisorption and chemisorption. Our results suggest that the TiO is the most reactive phase and produces a strong exothermic effect. Besides, we have detailed, from a theoretical point of view, the effect that has the adsorption process in the electronic properties such as electronic density of states (DOS) and oxide reduction process (redox). This theoretical study can be important to understand the formation of new materials that can be used as support in the catalytic processes that occur in the Earth, Mars and Moon. Also, it may be important to interpret the present day photochemistry and interaction of regolith and airborne aerosols in the atmosphere on Mars or to define possible catalytic reactions of the volatiles captured on the Moon regolith.
机译：由于其电子结构及其广泛的应用，例如气体传感器和生物材料，尤其是甲烷重整催化，二氧化钛（TiO2）是光催化中研究最多的氧化物之一。在火星和我们的月球上都检测到二氧化钛和橄榄石。据推测，在火星上的光催化过程可能与大气中的甲烷波动，自由基和高氯酸盐的产生等有关。但是，迄今为止，还没有专门研究模拟橄榄石表面吸附的TiO2的性质。本研究的目标我们将基于密度泛函理论（DFT），通过电子结构计算在原子水平上进行研究，即在形成TiO Regolith的吸附过程中发生的原子相互作用。这些模型是由橄榄石（镁橄榄石）表面吸附的不同氧化钛膜形成的，橄榄石（镁橄榄石）是宇宙，地球，火星，彗星和星际尘埃中最常见的矿物之一。我们提出了三种重灰石模型来模拟氧化钛的主要相（TiO，Ti2O3和TiO2）。模型显示了不同的吸附过程Le。物理吸附和化学吸附。我们的结果表明，TiO是最活泼的相，并产生强烈的放热作用。此外，从理论的角度，我们已经详细说明了吸附过程对电子性质（如电子态密度（DOS）和氧化还原过程（氧化还原））的影响。这项理论研究对于理解可用于支持地球，火星和月球发生的催化过程的新材料的形成可能非常重要。同样，重要的是要解释当今火星大气中的重石和气载气溶胶的光化学和相互作用，或确定月球重石上捕获的挥发物可能的催化反应。

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