In 2022,Seki, Tomotaka; Takeda, Kosuke; Nakayama, Akira published an article in Journal of Physical Chemistry C. The title of the article was 《Ab Initio Molecular Dynamics Simulations for Adsorption Structures of Picolinic Acid at the Water/CeO2 Interface》.Safety of Picolinic acid The author mentioned the following in the article:
An improved understanding of the water/CeO2 interface at the mol. level is critical for developing new applications and materials. In this study, ab initio mol. dynamics (AIMD) simulations were carried out to investigate the adsorption structures of picolinic acid on the CeO2(111) surface in an aqueous environment. Exploration of the adsorption structures of picolinic acid using d. functional theory methods revealed that the N atom of the pyridine ring and the carboxy group are the main adsorption sites. In addition to the monodentate and bidentate adsorption structures, which have been proposed for adsorption structures of carboxylic acids in previous studies, we also found a unique chemisorbed structure in which the C atom of the carboxy group bonds to a surface O atom (C-OS bond). AIMD simulations in an aqueous environment showed that this chemisorbed structure with the C-OS bond spontaneously releases a hydroxide ion from the carboxy group. Exptl. IR spectra also supported this observation. These findings suggest that picolinic acid forms various adsorption structures at the water/CeO2 interface, which could change the reactivity of the CeO2 surface. In addition to this study using Picolinic acid, there are many other studies that have used Picolinic acid(cas: 98-98-6Safety of Picolinic acid) was used in this study.
Picolinic acid(cas: 98-98-6) is used as a chelate for alkaline earth metals. Used to prepare picolinato ligated transition metal complexes. In synthetic organic chemistry, has been used as a substrate in the Mitsunobu reaction and in the Hammick reaction.Safety of Picolinic acid