Cover Image

Unravelling the Catalytic Activity of Dual-Metal Doped N6-Graphene for Sulfur Reduction via Machine Learning-Accelerated First-Principles Calculations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Kumar, Sahil, R, Adithya Maurya K, Dixit, Mudit
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Accelerated Discovery of Gas Response in CuO via First‐Principles Calculations and Machine Learning
by: Yu Chen, et al.
Published: (2025)

DFT Study of the ORR Catalytic Activity of As‐Doped and As‐N Co‐Doped Graphene Substrates
by: Xiaoliang Zhang, et al.
Published: (2025)

B‐N Co‐Doped Graphene: Stability and Catalytic Activity in Oxygen Reduction Reaction – A Theoretical Insight
by: Jinlong Wang, et al.
Published: (2024)

Transition Metal Complexes Containing Selenium Ligands for Catalytic Reduction, Oxidation, and Hydrofunctionalization Reactions
by: Atul Kumar Maurya, et al.
Published: (2025)

First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
by: Smith, Adam D., et al.
Published: (2024)

Modelling an Fe‐III High‐Valent Pincer‐type Transition Metal Complex for Dehydrogenation of Ammonia‐Borane
by: Amrita Gogoi, et al.
Published: (2025)

Beyond the Edge: Basal‐Plane Defects as the Dominant Catalytic Sites in Sulfur‐Doped Graphene
by: Xuanhao Yuan, et al.
Published: (2026)

Machine Learning-Aided First-Principles Calculations of Redox Potentials
by: Jinnouchi, Ryosuke, et al.
Published: (2023)

Molybdenum Induced Modifications in the Quantum Capacitance of Graphene‐Based Supercapacitor Electrodes: First‐Principle Calculations
by: David Ansi, et al.
Published: (2024)

Enhanced Photocatalytic, Mechanical, and Optical Performance of Rare‐Earth–Doped Mg₂Si: First‐Principles Calculations and Machine Learning
by: Jianfeng Ye, et al.
Published: (2025)

Combining Machine Learning Models with First-Principles High-Throughput Calculation to Accelerate the Search of Promising Thermoelectric Materials
by: Fan, Tao, et al.
Published: (2024)

Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations
by: Emmanuel Annan‐Noonoo, et al.
Published: (2025)

Unraveling the Stability of N‐Doped Graphene Supported Single‐Atom and Dual‐Atom Catalysts From Pourbaix Diagram
by: Youyu Meng, et al.
Published: (2026)

Unraveling the Differential NO 2 Gas‐Sensing Mechanisms of p‐Type Boron‐Doped and n‐Type Nitrogen‐Doped Graphene: A First‐Principles Comparative Study
by: Yifan Wang, et al.
Published: (2026)

Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide
by: El-Machachi, Zakariya, et al.
Published: (2024)

Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide
by: Zakariya El‐Machachi, et al.
Published: (2024)

Modeling Bifunctional Electrocatalysts Through p‐Block Metal Incorporation in Transition Metal Doped N‐Graphene for Oxygen Evolution and Reduction Reactions
by: Sougata Saha, et al.
Published: (2025)

First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure
by: Burnett, Logan A., et al.
Published: (2024)

Identification of Paramagnetic Centers in Irradiated F‐Doped Silica by First‐Principle Calculations
by: Luigi Giacomazzi, et al.
Published: (2025)

Improved Oxygen Reduction Reaction Activity of Graphene via Mechanochemical Activation and Halogen‐Doping
by: Desiree Mae S. Prado, et al.
Published: (2024)

Discovery of Novel Materials with Giant Dielectric Constants via First‐Principles Phonon Calculations and Machine Learning
by: Hiroki Moriwake, et al.
Published: (2025)

Accelerating Discovery of Infrared Nonlinear Optical Materials with High Lattice Thermal Conductivity: Combining Machine Learning and First‐Principles Calculations
by: Qingyu Liu, et al.
Published: (2025)

DUV Double‐Resonant Raman Spectra and Interference Effect in Graphene: First‐Principles Calculations
by: Ye Zhang, et al.
Published: (2025)

Discovery of High-Voltage Magnesium-Ion Cathodes using Machine Learning and First-Principles Calculations
by: Florida, Jhon Rogelnor A., et al.
Published: (2026)

Integrated Sulfur Hosts with Ion‐Electron Dual Carrier Transport and Catalytic Activity for all‐Solid‐State Lithium–Sulfur Batteries
by: Jianlong Ding, et al.
Published: (2025)

Unveiling Catalytic Design Principles for C 2 Product Formation in CO 2 Electroreduction via Machine Learning
by: Niranjan R, et al.
Published: (2026)

Designing Fe8−N2 Catalytic Sites of Nitrogen‐Doped Iron‐Based Nanoparticles with Oxidase‐Like Activity: Characterization, Calculation and Application
by: Yun Liu, et al.
Published: (2024)

First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS2 for Advanced Lithium Storage
by: Zhiling Xu, et al.
Published: (2025)

Systematic Study of Fermi‐Level Pinning at Crystalline Metal/GaN Interfaces: First‐Principles Calculations and Diode Characterization
by: Xiaofei Liu, et al.
Published: (2026)

Harnessing Structural Disorder: Unraveling Hydrogen Evolution in Monolayer Amorphous Carbon via First-Principles Simulations and Machine-Learned Potentials
by: S, Sreehari M, et al.
Published: (2026)

TREATMENT OF AUTISM SPECTRUM DISORDER USING VITAMINS AND MICRONUTRIENTS: AN EXTENSIVE CLINICAL AND MECHANISTIC STUDY EVALUATE
by: Ranjeet Kumar, et al.
Published: (2026)

Trans‐Dioxidomolybdenum(VI) Porphyrins and their Catalytic Activity Mimicking Oxidative Bromination
by: Mannar R. Maurya, et al.
Published: (2024)

From Graphene Oxide to N‐Doped Graphene: Understanding the Doping Process
by: José Manuel Ruiz‐Marizcal, et al.
Published: (2025)

Increasing the Catalytic Activity of Co3O4 via Boron Doping and Chemical Reduction for Enhanced Acetone Detection
by: Liang Zhao, et al.
Published: (2024)

Catalytic Nano‐Reactor Engineering of Metal Single‐Atom Site and Metal‐Free Chemical Group for Accelerating Sulfur Redox Electrocatalysis
by: Shengjie Wei, et al.
Published: (2025)

Designing Pu Intermetallics with First Principle Calculations
by: Cook, Matthew S., et al.
Published: (2024)

Unraveling Phase Stability and Distortion Mechanisms in RbGeX 3 (X = I, Br, Cl) Perovskites via First‐Principles Calculations
by: Haiyan Li, et al.
Published: (2026)

Tailoring First Coordination Sphere of Dual‐Metal Atom Sites Boosts Oxygen Reduction and Evolution Activities
by: Zhe Wang, et al.
Published: (2024)

Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials
by: Lee, Huiju, et al.
Published: (2024)

Vanadium‐Doped Molybdenum Diselenide Accelerates Sulfur Redox Kinetics in Lithium–Sulfur Batteries
by: Pengfei Zhang, et al.
Published: (2025)