Results 161 to 170 of about 11,597 (266)

Exploring Quantum Support Vector Regression for Predicting Hydrogen Storage Capacity of Nanoporous Materials

Advanced Intelligent Discovery, EarlyView.
In this study we employed support vector regressor and quantum support vector regressor to predict the hydrogen storage capacity of metal–organic frameworks using structural and physicochemical descriptors. This study presents a comparative analysis of classical support vector regression (SVR) and quantum support vector regression (QSVR) in predicting ...
Chandra Chowdhury
wiley   +1 more source

Advanced materials for high-performance electrochemical water-splitting: a review of recent breakthroughs, and future prospects. [PDF]

Front Chem
Qayyum M, Shahid S, Mansoor S, Fatima U, Javed M, Knani S, Alreshidi R, Iqbal S.   +7 more
europepmc   +1 more source

Advancements in Graphdiyne‐Based Multiscale Catalysts for Green Hydrogen Energy Conversion

Advanced Intelligent Discovery, EarlyView.
This review systematically explores the fundamental characteristics of graphdiyne (GDY), cutting‐edge field of GDY‐based multiscale catalysts within sustainable energy conversion systems.Special emphasis is placed on the structure‒property relationships in different reactions.
Qian Xiao, Lu Qi, Siao Chen, Yurui Xue
wiley   +1 more source

Bifurcation of *COOH Pathway Determines HCOOH Formation in CO2 Electroreduction on Bismuth

Angewandte Chemie, EarlyView.
Driven by the mechanistic debate of Bi‐catalyzed CO2‐to‐HCOOH conversion, ambiguity remains regarding true reaction pathways. To resolve this, we combined constant‐potential AIMD simulations with spectroscopic evidence to analyze the competitive pathways.
Hyun Dong Jung, Jiawei Deng, Yanbo Hua, Kun Jiang, Seoin Back   +4 more
wiley   +2 more sources

FastCat: Autonomous Discovery of Multielement Layered Double Hydroxide Alloy Catalysts for Alkaline Oxygen Evolution Reaction

Advanced Intelligent Discovery, EarlyView.
A machine learning‐guided self‐driving laboratory screened over 500 nickel‐based layered double‐hydroxide catalysts for alkaline oxygen evolution. Out of the eight metals, the robot uncovered a quaternary Ni–Fe–Cr–Co catalysts requiring only 231 mV overpotential to reach 20 mA cm−2.
Nis Fisker‐Bødker, Enzo Raffaele Moretti, Jin Hyun Chang, Tejs Vegge   +3 more
wiley   +1 more source

Enriched and Sustained Oxygen Vacancies in Amorphous NiWOx Enhance and Stabilize Urea Electrooxidation

Angewandte Chemie, EarlyView.
We propose an “amorphous oxygen mechanism (AOM)” for urea electrooxidation on amorphous NiWOx with tunable Ov, which achieves robust UOR activity and stability simultaneously. The “amorphous oxygen” in NiWOx prefers to escape during the UOR, in situ generating and stabilizing Ov, which thermodynamically promotes the reaction.
Yinuo Wang, Ke Zhang, Mingxing Zhou, Shijin Zhang, Ling Zhao, Gongjin Chen, Luca Magagnin, Lu Wang, Yian Wang, Minhua Shao   +9 more
wiley   +2 more sources

Impact of Crystallinity and Ni-Fe Composition on the Oxygen Evolution Performance of Ni_xFe_1-xO Electrocatalysts in Anion Exchange Membrane Water Electrolysis. [PDF]

ChemSusChem
Muhammad A, Rodriguez-Flores T, Muhyuddin M, Di Fonzo F, Berretti E, Lavacchi A, Lo Vecchio C, Gatto I, Baglio V, Nisticò R, Santoro C.   +10 more
europepmc   +1 more source

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination

Advanced Intelligent Discovery, EarlyView.
In this work, the Doubao large language model (LLM) is involved in the formula derivation processes for Hubbard U determination regarding the second‐order perturbations of the chemical potential. The core ML tool is optimized for physical domain knowledge, which is not limited to parameter prediction but rather serves as an interactive physical theory ...
Mingzi Sun, Tong Wu, Baian Chen, Zikang Li, Qiuyang Lu, Lu Lu, Hon Ho Wong, Cheuk Hei Chan, Bolong Huang   +8 more
wiley   +1 more source

Interface charge engineering of ternary RuCoMo oxide nanofibers toward high-current-density water electrolysis. [PDF]

Chem Sci
Zhang L, Xia M, Li W, Ren S, Deng L, Zhang S, Huang L, Song W, Lu X.   +8 more
europepmc   +1 more source

Role of RGO and RGO-Pt as an attractive electrocatalyst for efficient electrochemical reduction of U(VI) in HNO₃. [PDF]

Sci Rep
Pal KK, Ghosh C, Pandian R, Yadav RK, Dhara S.   +4 more
europepmc   +1 more source