Chinese Science Bulletin (Chinese Version), Journal Year: 2023, Volume and Issue: unknown
Published: June 1, 2023
Language: Английский
Chemical Physics Reviews, Journal Year: 2025, Volume and Issue: 6(1)
Published: March 1, 2025
Surfaces and interfaces play key roles in chemical material science. Understanding physical processes at complex surfaces is a challenging task. Machine learning provides powerful tool to help analyze accelerate simulations. This comprehensive review affords an overview of the applications machine study systems materials. We categorize into following broad categories: solid–solid interface, solid–liquid liquid–liquid surface solid, liquid, three-phase interfaces. High-throughput screening, combined first-principles calculations, force field accelerated molecular dynamics simulations are used rational design such as all-solid-state batteries, solar cells, heterogeneous catalysis. detailed information on for
Language: Английский
Citations
1
The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(18), P. 7549 - 7559
Published: April 26, 2024
Water plays a pivotal role in numerous chemical processes, especially the production of fuels and fine chemicals derived from biobased feedstocks. Zeolites are porous catalysts used extensively due to their shape-selective adsorption confinement interactions; however, kinetics zeolite-catalyzed reactions significantly impacted by presence water, which may affect product selectivity intrinsic rate constants depending on transition-state polarity. In this study, we employed machine learning force fields (MLFFs) accelerate ab initio molecular dynamics (AIMD) simulations enhance phase space exploration water configurations mode Brønsted acid zeolite, H-AFI. We interrogated structure adsorbed based Si/Al ratio site distribution disentangle impact density matrix organization as function loading. integrated thermodynamics, vibrational spectroscopy simulations, local maps interrogate spatial orientation clusters degree hydrogen bonding. Our analysis unveiled intricate interplay between zeolite structure, location, where spatially disparate sites nucleate extended that span siliceous regions zeolite. found length scale ordered is directly related Al sites. These findings provide insights into molecular-level aluminosilicate micropores demonstrate how can be control activity, has applications heterogeneous catalysis adsorptive separations.
Language: Английский
Citations
7
Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)
Published: Oct. 14, 2024
The air-water interface of microbubbles represents a crucial microenvironment that can dramatically accelerate reactive oxidative species (ROS) reactions. However, the dynamic nature presents challenges in probing ROS behaviors at interface, limiting comprehensive understanding their chemistry and application. Here we develop an approach to investigate interfacial via coupling with Fenton-like reaction. Amphiphilic single-Co-atom catalyst (Co@SCN) is employed efficiently transport oxidant peroxymonosulfate (PMS) from bulk solution microbubble interface. This triggers accelerated generation sulfate radicals (SO
Language: Английский
Citations
6
ACS Sustainable Chemistry & Engineering, Journal Year: 2024, Volume and Issue: 12(28), P. 10466 - 10474
Published: July 1, 2024
α-Ni(OH)2 is an efficient candidate for urea oxidation reaction (UOR) but its instability and high energy barriers restrict application. The introduction of transition metals a strategy to solve these problems, systematic investigations mechanisms are limited. Herein, range isoelectronic (ITMs) (M = Co, Fe, Cu) doped Ni(OH)2 catalysts on UOR studied simultaneously in theory experiment. By introducing Co Fe into the lattice Ni(OH)2, electronic structure transfer facilitated, resulting effective promotion absorption CO2 desorption, intrinsic activity can be increased. Among catalysts, Co–Ni(OH)2 with lowest barrier (1.76 eV) rate-determining steps might exhibit excellent activity. To verify theoretical prediction, samples synthesized via one-step hydrothermal method. ITMs incorporation stabilize α phase confirmed by chronopotentiometry X-ray diffraction results. Agreeing calculation, manifests superior properties than other providing smallest onset potential (1.304 V vs RHE) Tafel slope (24 mV dec–1). This study provide comprehensive understanding ITMs-Ni(OH)2 catalytic mechanism, which could instructive designing higher
Language: Английский
Citations
3
Comptes Rendus Chimie, Journal Year: 2024, Volume and Issue: 27(S5), P. 1 - 17
Published: June 18, 2024
Language: Английский
Citations
3
Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(42), P. 28866 - 28873
Published: Oct. 8, 2024
The hydrolysis of imines has long been assumed to be their main atmospheric fate, based on early studies in the field organic chemistry. However, mechanism and kinetics remain unclear. Here, an advanced Born-Oppenheimer molecular dynamics method was employed investigate noncatalyzed at air-water interface by selecting CH
Language: Английский
Citations
3
The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(44), P. 11131 - 11138
Published: Oct. 31, 2024
To explore the role of liquid interface in mediating reactivity small compartments, formation kinetics zymonic acid (ZA) is measured submicron aerosols (average radius = 240 nm) using mass spectrometry. The ZA, from a condensation reaction two pyruvic (PA) molecules, proceeds over days bulk solutions, while aerosols, it occurs minutes. experimental results are replicated kinetic model an apparent interfacial rate coefficient
Language: Английский
Citations
3
Published: Jan. 1, 2025
Language: Английский
Citations
0
Journal of Hazardous Materials, Journal Year: 2025, Volume and Issue: 494, P. 138429 - 138429
Published: April 28, 2025
Language: Английский
Citations
0
Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 142135 - 142135
Published: April 1, 2025
Language: Английский
Citations
0