Spraying water microdroplets containing 1, 2, 3-triazole converts carbon dioxide into formic acid

X Song, Y Meng, RN Zare - Journal of the American Chemical …, 2022 - ACS Publications
We report the use of 1, 2, 3-triazole (Tz)-containing water microdroplets for gas-phase
carbon dioxide (CO2) reduction at room temperature. Using a coaxial sonic spraying setup …

Characterization of Intermediate Oxidation States in CO2 Activation

LG Dodson, MC Thompson… - Annual review of physical …, 2018 - annualreviews.org
Redox chemistry during the activation of carbon dioxide involves changing the charge state
in a CO2 molecular unit. However, such changes are usually not well described by integer …

Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry

N Heine, KR Asmis - International Reviews in Physical Chemistry, 2015 - Taylor & Francis
Recent advances in the gas phase vibrational spectroscopy of mass-selected ions are
described, highlighting experiments on hydrogen-bonded (HBed) clusters relevant to …

Promoting mechanism of alkali for aqueous phase reforming of bio-methanol towards highly efficient production of COx-free hydrogen

Z Xiao, Q Meng, C Qiu, S Qiu, X Wu, L Ma… - Fuel Processing …, 2022 - Elsevier
Transforming the poisonous CO generated on the active metal sites promptly is essential for
Ni-based catalyst applying in aqueous-phase reforming (APR) of biomass-derived …

Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods

Y Zhang, X Xu, N Yang, Z Chen, Y Yang - The Journal of Chemical …, 2023 - pubs.aip.org
Proton transfer is crucial in various chemical and biological processes. Because of
significant nuclear quantum effects, accurate and efficient description of proton transfer …

Constrained nuclear-electronic orbital density functional theory with a dielectric continuum solvent model

X Xu - The Journal of Physical Chemistry A, 2023 - ACS Publications
Solvent effects are crucial for simulating chemical and biological processes in solutions. The
continuum solvation model is widely used for incorporating solvent effects with different …

Structures and chemical rearrangements of benzoate derivatives following gas phase decarboxylation

EH Perez, T Schleif, JP Messinger… - Journal of the …, 2022 - ACS Publications
Decarboxylation of carboxylate ions in the gas phase provides a useful window into the
chemistry displayed by these reactive carbanion intermediates. Here, we explore the …

Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion

SM Craig, FS Menges, CH Duong… - Proceedings of the …, 2017 - National Acad Sciences
We report the vibrational spectra of the hydronium and methyl-ammonium ions captured in
the C3 v binding pocket of the 18-crown-6 ether ionophore. Although the NH stretching …

Microsolvation of Hot Ions: Spectroscopy and Statistical Mechanics of Phenide–Water Interactions

B Feng, A Sanov - The Journal of Physical Chemistry A, 2023 - ACS Publications
Thermal excitation alters the spectroscopic signatures of solvated ions and affects their
interactions with neighboring molecules. By analyzing the photoelectron spectra of …

Solvated nuclear–electronic orbital structure and dynamics

A Wildman, Z Tao, L Zhao… - Journal of chemical …, 2022 - ACS Publications
Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited
state intramolecular proton transfer have been the subject of much research. One of the …