Beyond conventional density functional theory: advanced quantum dynamical methods for understanding degradation of per-and polyfluoroalkyl substances

S Biswas, BM Wong - ACS Es&t Engineering, 2023 - ACS Publications
Computational chemistry methods, such as density functional theory (DFT), have now
become more common in environmental research, particularly for simulating the …

Ternary Co… Ov… Cu sites trigger Co-utilization of endogenous electron donor-acceptor for sustainable removal of refractory low-carbon fatty amines in Fenton-like …

Q Dai, G Yu, J Qi, Y Wang, L Xing, Y Wang… - Applied Catalysis B …, 2024 - Elsevier
Abstract Herein, we fabricated CoCu-0.25-O v with ternary Co… O v… Cu sites through
simple co-precipitation to achieve effective co-utilization of organics and dissolved oxygen …

Low-temperature and dual-sensing NO2/dimethylamine sensor based on single-crystal WO3 nanoparticles-supported sheets synthesized by simple pyrolysis of …

GL Chen, MS Lv, LL Sui, ZP Deng, YM Xu… - Chemical Engineering …, 2023 - Elsevier
Herein, nanoparticle-supported WO 3 sheets were simply prepared by direct pyrolysis of
spoiled WCl 6 powder. The influence of calcination temperature on their composition and …

High-temperature decomposition of diisopropyl methylphosphonate on alumina: mechanistic predictions from ab initio molecular dynamics

S Biswas, BM Wong - The Journal of Physical Chemistry C, 2021 - ACS Publications
The enhanced degradation of organophosphorous-based chemical warfare agents (CWAs)
on metal oxide surfaces holds immense promise for neutralization efforts; however, the …

Ammonolysis of Glyoxal at the Air‐Water Nanodroplet Interface

Z Dong, JS Francisco, B Long - Angewandte Chemie, 2024 - Wiley Online Library
The reactions of glyoxal (CHO) 2) with amines in cloud processes contribute to the formation
of brown carbon and oligomer particles in the atmosphere. However, their molecular …

Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3

N Dasgupta, TA Ho, SB Rempe… - The Journal of Physical …, 2023 - ACS Publications
Understanding the formation of H2CO3 in water from CO2 is important in environmental and
industrial processes. Although numerous investigations have studied this reaction, the …

Theoretical insights into the adsorption mechanism of Cd (II) on the basal surfaces of kaolinite

G Chen, H Zhao, X Li, S Xia - Journal of Hazardous Materials, 2022 - Elsevier
Retardation of Cd (II) migration is an ongoing concern for environmental remediation, but a
prevalent obstacle of the procedure originates from the lack of an atomic-scale description of …

Biotemplate-assisted synthesis of CuO hierarchical tubes for highly chemiresistive detection of dimethylamine at room temperature

JX Ye, GL Chen, JB Sun, WX Liu, XF Zhang… - Sensors and Actuators B …, 2023 - Elsevier
The fabrication of low-temperature metal oxide-based sensors with highly sensitive to
carcinogenic organic-amines remains challenging. Herein, a biomorphic CuO-5 material …

Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

S Biswas, BM Wong - Journal of Molecular Liquids, 2021 - Elsevier
Acid-base reactions play a central role in solution chemistry, with carboxylic acids being
particularly important in atmospheric chemical processes. In this work, we harness …

Insight into the role of excess hydroxide ions in silicate condensation reactions

TH Do, HD Tong, KQ Tran, EJ Meijer… - Physical Chemistry …, 2023 - pubs.rsc.org
The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and
the presence of hydroxide ions are important in regulating the reaction rate and the …