Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics
By combining experimental measurements with ab initio molecular dynamics simulations,
we provide the first microscopic description of the interaction between metal surfaces and a …
we provide the first microscopic description of the interaction between metal surfaces and a …
Effects of NOx, SO2 and RH on the SOA formation from cyclohexene photooxidation
We performed a laboratory investigation of the secondary organic aerosol (SOA) formation
from cyclohexene photooxidation with different initial NOx and SO 2 concentrations at low …
from cyclohexene photooxidation with different initial NOx and SO 2 concentrations at low …
[HTML][HTML] Pyruvic acid, an efficient catalyst in hydrolysis and effective clustering agent in sulfuric-acid-based new particle formation
N Tsona Tchinda, L Du… - Atmospheric …, 2022 - acp.copernicus.org
The role of pyruvic acid (PA), one of the most abundant α-keto carboxylic acids in the
atmosphere, was investigated both in the SO 3 hydrolysis reaction to form sulfuric acid (SA) …
atmosphere, was investigated both in the SO 3 hydrolysis reaction to form sulfuric acid (SA) …
Acceleration vs accuracy: Influence of basis set quality on the mechanism and dynamics predicted by ab initio molecular dynamics
Ab initio molecular dynamics (AIMD) is an indispensable tool for understanding the
mechanistic details of external-energy-mediated chemical reactions. In this work, we show …
mechanistic details of external-energy-mediated chemical reactions. In this work, we show …
From O2–-Initiated SO2 Oxidation to Sulfate Formation in the Gas Phase
We have investigated the chemical fate of O2SOO–, the immediate product of the reaction
between sulfur dioxide (SO2) and the superoxide ion (O2–), by reactions with nitrogen …
between sulfur dioxide (SO2) and the superoxide ion (O2–), by reactions with nitrogen …
A potential source of atmospheric sulfate from -induced oxidation by ozone
It was formerly demonstrated that O 2 SOO-forms at collisions rate in the gas phase as a
result of SO 2 reaction with O 2-. Here, we present a theoretical investigation of the chemical …
result of SO 2 reaction with O 2-. Here, we present a theoretical investigation of the chemical …
Impact of water on the BrO+ HO 2 gas-phase reaction: mechanism, kinetics and products
The BrO+ HO2 reaction, which participates in the cycle of ozone removal via BrOH
formation, was explored both in the absence and in the presence of water using ab initio …
formation, was explored both in the absence and in the presence of water using ab initio …
Theoretical insight into the oxidation mechanism of NO2 and SO2 on TiO2 surface: The role of H2O, NH3 and SO42
Z Wang, C Zhang, G Lv, X Sun - Atmospheric Environment, 2021 - Elsevier
In this paper, density-functional theory (DFT) was employed to investigate the reaction
mechanism of SO 2 and NO 2 and the important role of intermediate N 2 O 4 formation. In …
mechanism of SO 2 and NO 2 and the important role of intermediate N 2 O 4 formation. In …
Competitive formation of HSO4-and HSO5-from ion-induced SO2 oxidation: Implication in atmospheric aerosol formation
This study presents a theoretical investigation of the ion-induced SO 2 oxidation by the
hydroxyl (OH) and hydroperoxyl (HO 2) radicals. Initiated by the superoxide ion (O 2-), the …
hydroxyl (OH) and hydroperoxyl (HO 2) radicals. Initiated by the superoxide ion (O 2-), the …
Hydration of glycolic acid sulfate and lactic acid sulfate: Atmospheric implications
Organosulfates constitute an important component of secondary organic aerosols. Due to
their polar and hydrophilic nature, organosulfates have the ability to bind with water and …
their polar and hydrophilic nature, organosulfates have the ability to bind with water and …