Stabilization of Epitaxial NiO(001) Ultra-Thin Films on Body-Centered-Cubic Ni(001)-p(1x1)O DOI Open Access
A. Picone,

F. Ciccacci,

Lamberto Duò

et al.

Coatings, Journal Year: 2025, Volume and Issue: 15(5), P. 507 - 507

Published: April 23, 2025

Ultrathin NiO films, ranging from 1 to 16 monolayers (ML) in thickness, have been stabilized via reactive molecular beam epitaxy on the (001) surface of a metastable body-centered cubic (BCC) Ni film. Low-energy electron diffraction (LEED) confirms that grows as crystalline film, exposing surface. Auger spectroscopy (AES) reveals slight oxygen excess compared perfectly stoichiometric Scanning tunneling microscopy (STM) shows at low coverages film exhibits atomically flat terraces, while higher coverage “wedding cake” morphology emerges. (STS) thickness-dependent evolution electronic band gap, which increases 0.8 eV 3 ML 3.5 ML. The center gap is approximately 0.2 above Fermi level, indicating p-doped.

Language: Английский

Digital Descriptors in Predicting Catalysis Reaction Efficiency and Selectivity DOI

Qin Zhu,

Yuming Gu, Jing Ma

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: 16(9), P. 2357 - 2368

Published: Feb. 26, 2025

Accurately controlling the interactions and dynamic changes between multiple active sites (e.g., metals, vacancies, lone pairs of heteroatoms) to achieve efficient catalytic performance is a key issue challenge in design complex reactions involving 2D metal-supported catalysts, metal-zeolites, metal–organic metalloenzymes. With aid machine learning (ML), descriptors play central role optimizing electrochemical elucidating essence activity, predicting more thereby avoiding time-consuming trial-and-error processes. Three kinds descriptors─active center descriptors, interfacial reaction pathway descriptors─are crucial for understanding designing catalysts. Specifically, as sites, synergize with metals significantly promote reduction energy-relevant small molecules. By combining some physical interpretable can be constructed evaluate performance. Future development ML models faces constructing vacancies multicatalysis systems rationally selectivity, stability Utilization generative artificial intelligence multimodal automatically extract would accelerate exploration mechanisms. The transferable from catalysts metalloenzymes provide innovative solutions energy conversion environmental protection.

Language: Английский

Citations

0
Application of Machine Learning Interatomic Potentials in Heterogeneous Catalysis DOI

Gbolagade Olajide,

Khagendra Baral, Sophia Ezendu

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
Atomic-scale Observation of the Generation and Dispersion of Iron Single Atoms DOI
Tingting Lin, Yang Shen,

Mengshu Ge

et al.

Chemical Research in Chinese Universities, Journal Year: 2025, Volume and Issue: unknown

Published: March 13, 2025

Language: Английский

Citations

0
Managing dynamic catalyst changes to upgrade reactors and reaction processes DOI
Hai Wang, Yuexin Wu,

Qingsong Luo

et al.

Nature Chemical Engineering, Journal Year: 2025, Volume and Issue: unknown

Published: March 14, 2025

Language: Английский

Citations

0
Orbital Matching Mechanism‐Guided Synthesis of Cu‐Based Single Atom Alloys for Acidic CO2 Electroreduction DOI Open Access
Yi Xu,

Jia‐hui Li,

Jia Chen Wu

et al.

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 19, 2025

Abstract Recent advancements in alloy catalysis have yield novel materials with tailored functionalities. Among these, Cu‐based single‐atom (SAA) catalysts attracted significant attention catalytic applications for their unique electronic structure and geometric ensemble effects. However, selecting alloying atoms robust dispersion stability on the Cu substrate is challenging, has mostly been practiced empirically. The fundamental bottleneck that microscopic mechanism governs unclear, a comprehensive approach designing SAA systems simultaneous high activity still missing. Here, combining theory experiment, simple yet intuitive d ‐ p orbital matching discovered rapid assessment of atomic SAAs, exhibiting its universality extensibility screening effective SAAs across binary, ternary multivariant systems. selectivity newly designed demonstrated prototype reaction‐acidic CO 2 electroreduction, where all achieve single‐carbon product exceeding 70%, Sb 1 reaching peak faradaic efficiency 99.73 ± 2.5% at 200 mA cm −2 . This work establishes design principles excellent selectivity, will boost development ultrahigh‐performance advanced such as electrocatalysis.

Language: Английский

Citations

0
High Proton Conductivity in xCuO/(1‐x)CeO2 Electrolytes Induced by CuO Self‐Nucleation and Electron‐Ion Coupling DOI Creative Commons
Muhammad Sharif, Sajid Rauf,

Zuhra Tayyab

et al.

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: March 27, 2025

Operating within the 300-500 °C range, low-temperature solid oxide fuel cells (LT-SOFCs) enable efficient and sustainable energy conversion, addressing limitations of conventional high-temperature SOFCs. However, achieving >0.1 S cm-1 ionic conductivity in electrolytes remains challenging. Here, a novel approach utilizing CuO self-nucleation electron-ion (E-I) coupling xCuO/(1-x) CeO2 (CCO) semiconductor membranes (x = 0-0.4) is presented. At optimal 0.2CuO/0.8CeO2 composition, exceeds 0.15 cm-1, driven by E-I at CuO/CeO2 heterojunction. This creates built-in electric field (BIEF) via interfacial charge transfer, facilitating ion transport lowering activation for migration. The dual-conduction pathway enabled not only facilitates electronic transfer but also optimizes kinetics, exceptional power densities 750-900 mW cm-2 500-550 78 300 °C. Density functional theory (DFT) calculations further validate role Cu2+ Ce4+ valence states generating enhancing mobility. innovative positions as state-of-the-art electrolyte, building critical conductivity-performance gap LT-SOFCs. study pioneers LT-SOFC innovation leveraging electrode-electrolyte synergy, unlocking superior practical applicability.

Language: Английский

Citations

0
Formation of hydrided Pt-Ce-H sites in efficient, selective oxidation catalysts DOI
Ji Yang, Lorenz J. Falling, Siyang Yan

et al.

Science, Journal Year: 2025, Volume and Issue: unknown

Published: April 3, 2025

Single-atom site catalysts can improve the rates and selectivity of many catalytic reactions. We have modified Pt 1 /CeO 2 single sites by combining them with molecular groups oxygen vacancies support. The new include hydrided (Pt 2+ -Ce 3+ H δ ) hydroxylated OH) that exhibit higher reactivity to previous for several reactions, including a ninefold increase in reaction rate carbon monoxide (CO) oxidation, 2.3-fold improvement propylene oxidative dehydrogenation propane. atomic structure steps these were determined situ ex spectroscopy techniques theoretical methods.

Language: Английский

Citations

0
AI4Materials: Transforming the Landscape of Materials Science and Enigneering DOI Creative Commons
Xue Jiang, Dezhen Xue, Yang Bai

et al.

Published: April 1, 2025

Language: Английский

Citations

0
Thermodynamically‐Driven Phase Engineering and Reconstruction Deduction of Medium‐Entropy Prussian Blue Analogue Nanocrystals DOI
Guangxun Zhang,

Wanchang Feng,

Guangyu Du

et al.

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 14, 2025

Abstract Prussian blue analogs (PBAs) are exemplary precursors for the synthesis of a diverse array derivatives.Yet, intricate mechanisms underlying phase transitions in these multifaceted frameworks remain formidable challenge. In this study, machine learning‐guided analysis medium‐entropy PBA system is delineated, utilizing an descriptors that encompass crystallographic phases, structural subtleties, and fluctuations multimetal valence states. By integrating multimodal simulations with experimental validation, thermodynamics‐driven transformation model established accurately predicted critical parameters. A constellation advanced techniques—including atomic force microscopy coupled Kelvin probe individual nanoparticles, X‐ray absorption spectroscopy, operando ultraviolet‐visible situ diffraction, theoretical calculations, multiphysics simulations—substantiated iron oxide@NiCoZnFe‐PBA exhibits both exceptional stability remarkable electrochemical activity. This investigation provides profound insights into transition dynamics polymetallic complexes propels rational design other thermally‐induced derivatives.

Language: Английский

Citations

0
The Water Resistance Mechanism of (Coo)7.5·(Cuo)3·(Tio2)6.3 Catalyst in Propylene Combustion DOI
Mengyuan Zhang,

Chuandong He,

Ying Qu

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0