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首页> 外文期刊>Journal of Materials Research >A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles
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A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles

机译：含硫分子在二硫化钼纳米颗粒上吸附的联合计算和实验研究

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摘要

Combining density functional theory calculations and temperature programmed desorption (TPD) experiments, the adsorption behavior of various sulfur containing compounds, including C2H5SH, CH3SCH3 , tetrahydrothiophene, thiophene, benzothiophene, dibenzothiophene, and their derivatives on the coordinately unsaturated sites of Mo27Sx model nanoparticles, are studied systematically. Sulfur molecules with aromaticity prefer flat adsorption than perpendicular adsorption. The adsorption of nonaromatic molecules is stronger than the perpendicular adsorption of aromatic molecules, but weaker than the flat adsorption of them. With gradual hydrogenation (HYD), the binding affinity in the perpendicular adsorption modes increases, while in flat adsorption modes it increases first, then decreases. Significant steric effects on the adsorption of dimethyldibenzothiophene were revealed in perpendicular adsorption modes. The steric effect, besides weakening adsorption, could also activate the S-C bonds through a compensation effect. Finally, by comparing the theoretical adsorption energies with the TPD results, we suggest that HYD and direct-desulfurization path may happen simultaneously, but on different active sites.
机译：结合密度泛函理论计算和程序升温脱附（TPD）实验，Mo27Sx模型纳米颗粒的配位不饱和位点上的各种含硫化合物（包括C2H5SH，CH3SCH3，四氢噻吩，噻吩，苯并噻吩，二苯并噻吩及其衍生物）的吸附行为为有系统地研究。具有芳香性的硫分子比垂直吸附更喜欢平面吸附。非芳族分子的吸附比芳族分子的垂直吸附要强，但比它们的平面吸附要弱。随着逐步氢化（HYD），垂直吸附模式下的结合亲和力增加，而在平面吸附模式下，它的结合亲和力先增加，然后降低。在垂直吸附模式下，对二甲基二苯并噻吩的吸附具有显着的空间效应。空间效应除了减弱吸附作用外，还可以通过补偿作用来激活S-C键。最后，通过将理论吸附能与TPD结果进行比较，我们认为HYD和直接脱硫路径可能同时发生，但发生在不同的活性位点。

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