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Photochemistry of Fe:H2O Adducts in Argon Matrixes: A Combined Experimental and Theoretical Study in the Mid-IR and UV–Visible Regions
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-05 00:00:00 , DOI: 10.1021/acs.jpca.7b09681 Vincent Deguin 1 , Joëlle Mascetti 1 , Aude Simon 2 , Nadia Ben Amor 2 , Christian Aupetit 1 , Sandra Latournerie 1 , Jennifer A. Noble 3, 4
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-05 00:00:00 , DOI: 10.1021/acs.jpca.7b09681 Vincent Deguin 1 , Joëlle Mascetti 1 , Aude Simon 2 , Nadia Ben Amor 2 , Christian Aupetit 1 , Sandra Latournerie 1 , Jennifer A. Noble 3, 4
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The photochemistry of Fe:H2O adducts is of interest in fields as diverse as catalysis and astrochemistry. Industrially, iron can be used as a catalyst to convert H2O to H2, whereas in the interstellar medium it may be an important component of dust grains, influencing the chemistry on their icy surfaces. This study consisted of the deposition and spectral characterization of binary systems of atomic iron with H2O in cryogenic argon matrixes. In this way, we were able to obtain information about the interaction of the two species; we observed the formation of adducts of iron monomers and dimers with water molecules in the mid-IR and UV–visible spectral domains. Upon irradiation with a UV radiation source, the iron species were inserted into the water molecules to form HFeOH and HFe2OH, leading in some cases to the formation of FeO possibly accompanied by the production of H2. DFT and correlated multireference wave function calculations confirmed our attributions. This combination of IR and UV–visible spectroscopy with theoretical calculations allowed us to determine, for the first time, the spectral characteristics of iron adducts and their photoproducts in the UV–visible and in the OH stretching region of the mid-IR domain.
中文翻译：
氩基质中Fe：H 2 O加合物的光化学：中红外和紫外可见区域的实验和理论研究相结合
Fe：H 2 O加合物的光化学在催化和天体化学等众多领域受到关注。在工业上，铁可以用作催化剂，以转换ħ 2 ö至H 2，而在星际介质可以是尘埃颗粒的一个重要组成部分，影响在其表面结冰的化学。这项研究包括H 2原子铁的二元体系的沉积和光谱表征低温氩气基质中的O。这样，我们就能获得有关两种物种相互作用的信息。我们观察到了中红外和紫外可见光谱域中铁单体和二聚体与水分子的加合物的形成。在用紫外线辐射源照射后，铁物种被插入到水分子中以形成HFeOH和HFe 2 OH，在某些情况下会导致形成FeO，并可能伴随H 2的产生。DFT和相关的多参考波函数计算证实了我们的归属。红外光谱和紫外可见光谱与理论计算的结合使我们能够首次确定中红外域的紫外可见和OH拉伸区域中铁加合物及其光产物的光谱特征。
更新日期：2018-01-05
中文翻译：
氩基质中Fe：H 2 O加合物的光化学：中红外和紫外可见区域的实验和理论研究相结合
Fe：H 2 O加合物的光化学在催化和天体化学等众多领域受到关注。在工业上，铁可以用作催化剂，以转换ħ 2 ö至H 2，而在星际介质可以是尘埃颗粒的一个重要组成部分，影响在其表面结冰的化学。这项研究包括H 2原子铁的二元体系的沉积和光谱表征低温氩气基质中的O。这样，我们就能获得有关两种物种相互作用的信息。我们观察到了中红外和紫外可见光谱域中铁单体和二聚体与水分子的加合物的形成。在用紫外线辐射源照射后，铁物种被插入到水分子中以形成HFeOH和HFe 2 OH，在某些情况下会导致形成FeO，并可能伴随H 2的产生。DFT和相关的多参考波函数计算证实了我们的归属。红外光谱和紫外可见光谱与理论计算的结合使我们能够首次确定中红外域的紫外可见和OH拉伸区域中铁加合物及其光产物的光谱特征。
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