Practical Applications of Grand-canonical Electronic Structure Calculations in Electrochemical Simulation

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 1470 - 1477

Published: Feb. 2, 2025

Modeling electrified interfaces has long been a great challenge in electrochemistry. In recent years, the grand-canonical treatment for electrons gradually developed, and its combination with density functional theory widely used to simulate electrochemical processes on an atomistic scale. this Perspective, we aim discuss several practical applications of powerful technique after short review necessary fundamentals. We will begin capacitor-based parametrization method calculated results. If considering electrodes under different applied potentials as materials, can be viewed kind "quadratic scaling relation", which might reduce overall computational costs by data postanalysis rather than algorithm development. Following example abnormal potential-independent energetic curve within bandgap area, turn topic semiconducting electrodes. Meanwhile, specific behaviors also indicate that besides reaction thermodynamics kinetics, detailed electronic structure system well described electrons. Several possibilities further are proposed correspondingly summarized at end paper. believe calculations greatly enrich our understanding fundamental mechanisms environments.

Language: Английский

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Efficient degradation of tetracycline contaminants by a flow-through Electro-Fenton system: Carbon nanotube-encapsulated α-Fe2O3 under nanoconfinement

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 160449 - 160449

Published: Feb. 1, 2025

Language: Английский

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Hydrogen transfer pathway controls selectivity in electrocatalytic CO2 reduction

Nature Chemistry, Journal Year: 2025, Volume and Issue: 17(3), P. 307 - 308

Published: Feb. 24, 2025

Language: Английский

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Advanced TiO2-Based Photocatalytic Systems for Water Splitting: Comprehensive Review from Fundamentals to Manufacturing

Molecules, Journal Year: 2025, Volume and Issue: 30(5), P. 1127 - 1127

Published: Feb. 28, 2025

The global imperative for clean energy solutions has positioned photocatalytic water splitting as a promising pathway sustainable hydrogen production. This review comprehensively analyzes recent advances in TiO2-based systems, focusing on materials engineering, source effects, and scale-up strategies. We recognize the advancements nanoscale architectural design, engineered heterojunction of catalysts, cocatalyst integration, which have significantly enhanced efficiency. Particular emphasis is placed crucial role chemistry system performance, analyzing how different sources-from wastewater to seawater-impact evolution rates stability. Additionally, addresses key challenges scaling up these including optimization reactor light distribution, mass transfer. Recent developments artificial intelligence-driven discovery process are discussed, along with emerging opportunities bio-hybrid systems CO2 reduction coupling. Through critical analysis, we identify fundamental propose strategic research directions advancing technology toward practical implementation. work will provide comprehensive framework exploring advanced composite developing efficient scalable multifunctional simultaneous

Language: Английский

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Electrode–Electrolyte Engineering and In Situ Spectroscopy for Urea Electrosynthesis from Carbon Dioxide and Nitrate Co-Reduction

JACS Au, Journal Year: 2025, Volume and Issue: unknown

Published: April 3, 2025

The biogeochemical cycles of carbon and nitrogen are globally disturbed due to the intensive use fossil fuels fertilizers, which is reflected by accumulation dioxide in atmosphere nitrate water streams. co-electroreduction a promising low-carbon alternative for urea synthesis that would help reestablish both cycles. This Perspective highlights importance rational catalyst electrolyte engineering enable electrochemical synthesis. Although field has gained significant attention over past few years, fundamental research under well-defined conditions remains underexplored. We highlight investigating structure-sensitivity effects on C-N coupling through complementary situ spectroscopy online techniques. Model studies, including surface-sensitive investigations, will be crucial understand molecular mechanisms thus rationally design more efficient systems electrosynthesis, paving way their scalable industrial applications.

Language: Английский

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Combining enzymatic biofuel cells with supercapacitors to self‐charging hybrid devices

The Chemical Record, Journal Year: 2025, Volume and Issue: unknown

Published: April 8, 2025

Abstract Enzymatic biofuel cells are energy conversion devices utilizing biocatalysts to directly convert chemical electricity. Due their biocompatible, sustainable and maintenance‐free properties, they hold the promise as attractive sources for powering next generation medical electronics personalized healthcare. Low current power output main bottlenecks of enzymatic hinder practical applications. Supercapacitors able harness ambitious deliver high‐power pulses. Combining with supercapacitors establish self‐charging energy‐conversion/energy‐storage hybrid systems considered an effective strategy improve output. This design enables electric scavenge ambient simultaneously store it thus increases efficiency facilitates miniaturization application. In this review, we first discuss various structural configurations these systems, then focus on explaining charge storage mechanisms, including electrochemical double‐layer capacitance, pseudocapacitance hybrids. Several proof‐of‐concept applications implantable wearable enumerated. Finally, provide overview challenges opportunities research development devices.

Language: Английский

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Toward Establishing the Principles of Electronic Structure Modeling of Battery Interfaces

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: April 17, 2025

Language: Английский

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Toward Rational Design of Carbon-Based Electrodes for High-Performance Supercapacitors

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: April 21, 2025

Supercapacitors are electrical energy storage devices renowned for their high power density and long cycle life. However, low has limited broader application, particularly in electric vehicles. Carbon nanomaterials, including carbon nanotubes graphene, among the most promising electrode materials enhancing due to unique structures, excellent electrical, mechanical, thermal properties, large specific surface area, chemical inertness both acidic alkaline environments. Significant progress been made development of high-performance carbon-based supercapacitors. In this Review, we begin by exploring origin mechanisms charge We then summarize current advancements capacitive performance. The theory primary strategies designing supercapacitors discussed provide guidance on material selection design. Finally, future research directions perspectives presented with aim advancing efficient

Language: Английский

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Unveiling Double Layer Effects in Electrocatalytic CO₂ Reduction

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: May 2, 2025

Language: Английский

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Scanning impedance microscopy under oxygen reduction reaction conditions. Proof of the concept

Electrochimica Acta, Journal Year: 2024, Volume and Issue: unknown, P. 145533 - 145533

Published: Dec. 1, 2024

Language: Английский

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