TY - JOUR
T1 - Photochemistry of Fe:H2O Adducts in Argon Matrixes
T2 - A Combined Experimental and Theoretical Study in the Mid-IR and UV-Visible Regions
AU - Deguin, Vincent
AU - Mascetti, Joëlle
AU - Simon, Aude
AU - Ben Amor, Nadia
AU - Aupetit, Christian
AU - Latournerie, Sandra
AU - Noble, Jennifer A.
N1 - Funding Information:
This work has been funded by the Agence Nationale de la Recherche (ANR) project “PARCS” ANR-13-BS08-0005, with support from the French research network EMIE (Edifices Molećulaires Isoleś et Environneś , GDR 3533), and the French Programme National “Physique et Chimie du Milieu Interstellaire” (PCMI) of CNRS/INSU with INC/INP cofunded by CEA and CNES. We acknowledge the help of Fode Fall and the computing facility CALMIP at the Paul Sabatier University in Toulouse. N.B. thanks H. Bolvin for helpful discussions.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2018/1/18
Y1 - 2018/1/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85040767971&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.7b09681
DO - 10.1021/acs.jpca.7b09681
M3 - Article
C2 - 29240421
AN - SCOPUS:85040767971
SN - 1089-5639
VL - 122
SP - 529
EP - 542
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 2
ER -