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RESEARCH PRODUCT
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
Kristin J. WallYuan FangVicki H. GrassianVeronica VaidaMarialore SulpiziDominika LesnickiMarie-pierre Gaigeotsubject
010304 chemical physicsHydrogenChemistryDimerInorganic chemistrychemistry.chemical_element010402 general chemistry01 natural sciences0104 chemical scienceschemistry.chemical_compoundAdsorption13. Climate action0103 physical sciencesRelative humidityPyruvic acid[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]Physical and Theoretical ChemistryFourier transform infrared spectroscopySpectroscopyConformational isomerismComputingMilieux_MISCELLANEOUSdescription
The adsorption of gas-phase pyruvic acid (CH3COCOOH) on hydroxylated silica particles has been investigated at 296 K using transmission Fourier transform infrared (FTIR) spectroscopy and theoretical simulations. Under dry conditions (<1% relative humidity, RH), both the trans-cis (Tc) and trans-trans (Tt) pyruvic acid conformers are observed on the surface as well as the (hydrogen bonded) pyruvic acid dimer. The detailed surface interactions were further understood through ab initio molecular dynamics simulations. Under higher relative humidity conditions (above 10% RH), adsorbed water competes for surface adsorption sites. Adsorbed water is also observed to change the relative populations of the different adsorbed pyruvic acid configurations. Overall, this study provides valuable insights into the interaction of pyruvic acid with hydroxylated silica surfaces on the molecular level from both experimental and theoretical analyses. Furthermore, these results highlight the importance of the environment (relative humidity and coadsorbed water) in the adsorption, partitioning, and configurations of pyruvic acid at the surface.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-01-11 |