Chinese Science Bulletin (Chinese Version), Год журнала: 2023, Номер unknown
Опубликована: Июнь 1, 2023
Язык: Английский
Chemical Physics Reviews, Год журнала: 2025, Номер 6(1)
Опубликована: Март 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
Язык: Английский
Процитировано
1
The Journal of Physical Chemistry C, Год журнала: 2024, Номер 128(18), С. 7549 - 7559
Опубликована: Апрель 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.
Язык: Английский
Процитировано
7
Nature Communications, Год журнала: 2024, Номер 15(1)
Опубликована: Окт. 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
Язык: Английский
Процитировано
6
ACS Sustainable Chemistry & Engineering, Год журнала: 2024, Номер 12(28), С. 10466 - 10474
Опубликована: Июль 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
Язык: Английский
Процитировано
3
Comptes Rendus Chimie, Год журнала: 2024, Номер 27(S5), С. 1 - 17
Опубликована: Июнь 18, 2024
Язык: Английский
Процитировано
3
Journal of the American Chemical Society, Год журнала: 2024, Номер 146(42), С. 28866 - 28873
Опубликована: Окт. 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
Язык: Английский
Процитировано
3
The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер 15(44), С. 11131 - 11138
Опубликована: Окт. 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
Язык: Английский
Процитировано
3
Опубликована: Янв. 1, 2025
Язык: Английский
Процитировано
0
Journal of Hazardous Materials, Год журнала: 2025, Номер 494, С. 138429 - 138429
Опубликована: Апрель 28, 2025
Язык: Английский
Процитировано
0
Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 142135 - 142135
Опубликована: Апрель 1, 2025
Язык: Английский
Процитировано
0