Atomic Adsorption Energies Prediction on Bimetallic Transition Metal Surfaces Using an Interpretable Machine Learning‐Accelerated Density Functional Theory Approach DOI Creative Commons
Jan Goran T. Tomacruz, Michael T. Castro, Miguel Francisco M. Remolona

и другие.

ChemistryOpen, Год журнала: 2025, Номер unknown

Опубликована: Янв. 29, 2025

Abstract In this study, we identified features with the largest contributions and property trends in predicting adsorption energies of carbon, hydrogen, oxygen adsorbates on transition metal (TM) surfaces by performing Density Functional Theory (DFT)‐based calculations Machine Learning (ML) regression models. From 26 monometallic 400 bimetallic fcc(111) TM obtained from Catalysis‐hub.org, three datasets consisting fourteen elemental, electronic, structural properties were generated using DFT calculations, site online databases. The number was reduced feature selection then finely‐tuned random forest (RFR), gaussian process (GPR), artificial neural network (ANN) algorithms implemented for energy prediction. Finally, model‐agnostic interpretation methods such as permutation importance (PFI) shapely additive explanations (SHAP) provided rankings directional trends. For all datasets, RFR GPR demonstrated highest prediction accuracies. addition, that contributing models consistent structure‐property‐performance relationships TMs like d‐band model, Friedel higher‐fold sites. Overall, interpretable ML–DFT approach can be applied to their derivatives atomic model explainability.

Язык: Английский

Interfacial engineering of heterostructured CoP/FeP nanoflakes as bifunctional electrocatalyts toward alkaline water splitting DOI
Yu Zhang, Zhiyong Li, Siqi He

и другие.

Journal of Colloid and Interface Science, Год журнала: 2024, Номер 679, С. 20 - 29

Опубликована: Окт. 18, 2024

Язык: Английский

Процитировано

50

An ultra-high mass-loading transition metal phosphide electrocatalyst for efficient water splitting and ultra-durable zinc–air batteries DOI

Navid Khodayar,

Abolhassan Noori, Mohammad S. Rahmanifar

и другие.

Energy & Environmental Science, Год журнала: 2024, Номер 17(14), С. 5200 - 5215

Опубликована: Янв. 1, 2024

We demonstrate the practical applicability of Ni–Co–Mn–P as an efficient electrocatalyst active in all HER, OER, and ORR processes even under ultra-high mass loading over 22 mg cm −2 .

Язык: Английский

Процитировано

41

The component-activity interrelationship of cobalt-based bifunctional electrocatalysts for overall water splitting: Strategies and performance DOI
Mingjie Sun, Riyue Ge, Sean Li

и другие.

Journal of Energy Chemistry, Год журнала: 2024, Номер 91, С. 453 - 474

Опубликована: Янв. 9, 2024

Язык: Английский

Процитировано

31

Hydrogen evolution reaction activity enhancement from active site turnover mechanism DOI
Jiacheng Wang, Tongqing Yang, Xiyue Li

и другие.

Journal of Energy Chemistry, Год журнала: 2024, Номер 92, С. 629 - 638

Опубликована: Фев. 23, 2024

Язык: Английский

Процитировано

19

A review on hollow nanostructures, its derived composites: Preparation, structural control, alterations, and their utilization as an electrode for supercapacitors, rechargeable batteries and electrocatalysis DOI
Narasimharao Kitchamsetti,

Swapna Payyavula,

Jung Sang Cho

и другие.

Journal of Energy Storage, Год журнала: 2024, Номер 98, С. 113143 - 113143

Опубликована: Авг. 3, 2024

Язык: Английский

Процитировано

13

Two-dimensional vanadium carbide (V2C) MXene boosted nickel iron phosphide derived from prussian blue analogue for electrocatalytic oxygen evolution reaction DOI
Chen-Han Lin, P. Sakthivel,

Yin-Chen Lin

и другие.

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 111, С. 40 - 51

Опубликована: Фев. 24, 2025

Язык: Английский

Процитировано

2

Guanine-Assisted Contrived Low Pt-Integrated Mo2C/C for Hydrogen Evolution Reaction DOI
Tapan Ping,

Smruti Vardhan Purohit,

Sushant P. Sahu

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Янв. 28, 2025

Due to the high cost of available Pt electrocatalysts, large-scale water electrolysis production hydrogen has been hindered. Hydrogen generation via electrochemical splitting is a renewable energy essential sustainable society, creating distinct material interface that shows Pt-like properties with long-term stability crucial evolution reactions (HERs). Here, we synthesized guanine-assisted facile synthesis 1 wt % Pt/Mo2C/C having layered type morphology solid state calcined process followed by chemical reduction. The well-developed heterostructure analyzed inductively coupled plasma optical emission spectroscopy (ICP-OES) understand percentage doped on Mo2C/C. as-synthesized exhibits better HER activity than commercial Pt/C small overpotential 19 mV reach current density at 10 mA cm–2 Tafel slope 28 mV/dec. catalyst 42 h in 0.5 M H2SO4. sheet structure N-doped carbon (C) nanosheet, encapsulating well-dispersed within layers, significantly enhances reaction kinetics Pt/Mo2C/C. This design creates synergistic effect among Mo2C, Pt, and matrix, improving catalytic performance. Theoretical calculations using functional theory (DFT) indicate active sites for Pt-integrated possessed reduced ΔGH* value (−0.06 eV) as compared pristine Mo2C/C (ΔGH* = 0.34 eV), suggesting higher activity. simple method offers fresh means make clearly defined carbides sheds light low-Pt catalysts scalable HER.

Язык: Английский

Процитировано

1

Enhancing the OER Activity of Hybrid CuO/PANI Electrocatalyst Through Organic–Inorganic Interactions DOI

Mishkat Majeed,

Samira Elaissi, Abhinav Kumar

и другие.

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 17, 2025

Язык: Английский

Процитировано

1

Efficient oxygen evolution in acidic electrolysis of water using copper loaded with iridium nanoclusters DOI

Yanan Song,

Bingxin Zhang,

Tai Xiang

и другие.

Journal of Environmental Sciences, Год журнала: 2025, Номер unknown

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

1

Atomically precise Ag30Pd4 nanocluster as efficient polysulfides redox catalyst in Li-S batteries DOI
Bin Fan, Lubing Qin, Weikun Chen

и другие.

Journal of Energy Chemistry, Год журнала: 2024, Номер 99, С. 512 - 521

Опубликована: Авг. 23, 2024

Язык: Английский

Процитировано

9