在锐钛矿型二氧化钛表面，室温下羰基硫自发转化为二氧化碳。
Room temperature spontaneous conversion of OCS to CO2 on the anatase TiO2 surface.
作者信息
Civiš Svatopluk, Ferus Martin, Šponer Judit E, Šponer Jirí, Kavan Ladislav, Zukalová Markéta
机构信息
J. Heyrovský Institute of Physical Chemistry, v. v. i., Academy of Sciences of the Czech Republic, Dolejškova 3, CZ-18223 Prague 8, Czech Republic.
出版信息
Chem Commun (Camb). 2014 Jul 21;50(57):7712-5. doi: 10.1039/c4cc01992j.
High-resolution FT-IR spectroscopy combined with quantum chemical calculations was used to study the chemistry of OCS-disproportionation over the reduced surface of isotopically labelled, nanocrystalline TiO2. Analysis of the isotopic composition of the product gases has revealed that the reaction involves solely OCS molecules from the gas-phase. Using quantum chemical calculations we propose a plausible mechanistic scenario, in which two reduced Ti(3+) centres mediate the reaction of the adsorbed OCS molecules.
高分辨率傅里叶变换红外光谱结合量子化学计算被用于研究同位素标记的纳米晶TiO₂还原表面上OCS歧化反应的化学过程。对产物气体同位素组成的分析表明，该反应仅涉及气相中的OCS分子。通过量子化学计算，我们提出了一个合理的机理方案，其中两个还原的Ti(3+)中心介导吸附的OCS分子的反应。
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