Multiscale Design of Array‐Type Integrated Electrodes for Gas‐Involving Electrocatalytic Reactions DOI
Haoxiong Nan, Rui Gao,

Ruixi Xie

и другие.

Small, Год журнала: 2025, Номер unknown

Опубликована: Май 2, 2025

Abstract Oxygen evolution/hydrogen evolution/oxygen reduction reactions (OER/HER/ORR) are core processes of electrochemical energy conversion technologies, which great significance to sustainable society. With the common gas‐involving characteristic, these electrocatalytic inevitably faced with sluggish intrinsic kinetics at large current conditions, due difficult mass transfer in multiphase processes. Accordingly, array‐type integrated electrodes regarded as a promising solution, while relevant design strategies systematically summarized from multiscale perspectives this review. On one hand, macroscopic multidimensional structural designs illustrated considering advantages and limitations various one/two/three‐dimensional (1D, 2D, 3D) array units; on other microscopic chemical/interfacial emphasized by including ionic regulation, vacancy design, phase conversion, interface engineering, etc. Furthermore, composite discussed terms surface, hierarchical, atomic levels, especially how integrate chemical simultaneously. Finally, rules well outlooks for toward provided.

Язык: Английский

AI in single-atom catalysts: a review of design and applications DOI Open Access

Qijun Yu,

Ninggui Ma,

Chihon Leung

и другие.

Journal of Materials Informatics, Год журнала: 2025, Номер 5(1)

Опубликована: Фев. 12, 2025

Single-atom catalysts (SACs) have emerged as a research frontier in catalytic materials, distinguished by their unique atom-level dispersion, which significantly enhances activity, selectivity, and stability. SACs demonstrate substantial promise electrocatalysis applications, such fuel cells, CO2 reduction, hydrogen production, due to ability maximize utilization of active sites. However, the development efficient stable involves intricate design screening processes. In this work, artificial intelligence (AI), particularly machine learning (ML) neural networks (NNs), offers powerful tools for accelerating discovery optimization SACs. This review systematically discusses application AI technologies through four key stages: (1) Density functional theory (DFT) ab initio molecular dynamics (AIMD) simulations: DFT AIMD are used investigate mechanisms, with high-throughput applications expanding accessible datasets; (2) Regression models: ML regression models identify features that influence performance, streamlining selection promising materials; (3) NNs: NNs expedite known structural models, facilitating rapid assessment potential; (4) Generative adversarial (GANs): GANs enable prediction novel high-performance tailored specific requirements. work provides comprehensive overview current status insights recommendations future advancements field.

Язык: Английский

Процитировано

3
Theoretical Prediction of MXene-based Single-atom Catalysts M-Ti<sub>2</sub>CO<sub>2</sub> (M=Cu, Fe, Co, Ni) Applied in the Electroreduction of CO<sub>2</sub> for Methanol Production DOI
Xinyao Zou,

Chongqing Yang,

Simin Liu

и другие.

Journal of Fuel Chemistry and Technology, Год журнала: 2025, Номер unknown

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0
Engineering TM–N2@C15N5S3H5-Based Covalent-Organic Frameworks for Enhanced Water-Splitting and Oxygen Reduction Reactions: A Constant Potential and Feature Coevaluation Approach DOI

Yajuan Feng,

Xihang Zhang,

Renxian Qin

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 11, 2025

The development of highly active metal-based single-atom catalysts (SACs) is crucial for energy conversion and storage, offering optimized atom utilization high catalytic activity, with bifunctional SACs hydrogen evolution (HER) oxygen evolution/reduction (OER/ORR) reactions providing greater efficiency cost-effectiveness than monofunctional catalysts, making them scientifically economically valuable. By integrating density functional theory machine learning methods, we systematically evaluated the potential TM–N2@C15N5S3H5 monolayers as efficient HER/OER/ORR revealing that 27 TM atoms remain stable on N2@C15N5S3H5 a TM–N2 coordination environment. Rh–N2@C15N5S3H5 outperforms Pt in HER, while drives both HER OER, Ni–N2@C15N5S3H5 catalyzes OER ORR, catalysts. Comparative activity analysis reveals Ni-d orbitals interact O-p orbitals, pairing up electrons from antibonding states into downward bonding thus fitting OH* adsorption enhancing performance. We further examined pH applied effects OER/ORR performance monolayers, show enhanced acidic conditions, excelling ORR under alkaline conditions conditions. Moreover, techniques were to explore correlation between range structural atomic properties.

Язык: Английский

Процитировано

0
Breaking the Brønsted–Evans–Polanyi relationship in N2 adsorption driven by potential-dependent repositioning of frontier orbitals: a sweet marriage of machine learning-assisted screening and the electric double-layer effect DOI
Yali Lu, Ning Guo, Qiang Zhang

и другие.

Journal of Materials Chemistry A, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

We conducted an upgrade prediction for NRR electrocatalysts on g-C 16 N 5 featuring the local coordinationof TM–N 4 , with Mo@g-C standing out. Using constant-potential method and implicit solvent model, we find electric double-layer capacitance is key in modulating kinetic barrier.

Язык: Английский

Процитировано

0
Multiscale Design of Array‐Type Integrated Electrodes for Gas‐Involving Electrocatalytic Reactions DOI
Haoxiong Nan, Rui Gao,

Ruixi Xie

и другие.

Small, Год журнала: 2025, Номер unknown

Опубликована: Май 2, 2025

Abstract Oxygen evolution/hydrogen evolution/oxygen reduction reactions (OER/HER/ORR) are core processes of electrochemical energy conversion technologies, which great significance to sustainable society. With the common gas‐involving characteristic, these electrocatalytic inevitably faced with sluggish intrinsic kinetics at large current conditions, due difficult mass transfer in multiphase processes. Accordingly, array‐type integrated electrodes regarded as a promising solution, while relevant design strategies systematically summarized from multiscale perspectives this review. On one hand, macroscopic multidimensional structural designs illustrated considering advantages and limitations various one/two/three‐dimensional (1D, 2D, 3D) array units; on other microscopic chemical/interfacial emphasized by including ionic regulation, vacancy design, phase conversion, interface engineering, etc. Furthermore, composite discussed terms surface, hierarchical, atomic levels, especially how integrate chemical simultaneously. Finally, rules well outlooks for toward provided.

Язык: Английский

Процитировано

0