Water electrolysis

Nature Reviews Methods Primers, Год журнала: 2022, Номер 2(1)

Опубликована: Окт. 27, 2022

Язык: Английский

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Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction

ACS Catalysis, Год журнала: 2022, Номер 12(14), С. 8404 - 8433

Опубликована: Июнь 30, 2022

As a fundamental step of water splitting and stepping stone toward exploring other multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is an ideal model for both understanding electrocatalyst design. Here, we review fundamentals recent developments theoretical insights into HER, covering mechanistic aspects, key activity descriptors, local environment considerations, advances beyond computational electrode. Although it experimentally challenging to explore active sites mechanisms in process, show great potential identifying mechanisms. In this Review, especially focus depth on revealing designing HER. Major challenges ahead will also be discussed at end Review.

Язык: Английский

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What Is the Rate-Limiting Step of Oxygen Reduction Reaction on Fe–N–C Catalysts?

Journal of the American Chemical Society, Год журнала: 2023, Номер 145(46), С. 25352 - 25356

Опубликована: Ноя. 13, 2023

Oxygen reduction reaction (ORR) is essential to various renewable energy technologies. An important catalyst for ORR single iron atoms embedded in nitrogen-doped graphene (Fe-N-C). However, the rate-limiting step of on Fe-N-C unknown, significantly impeding understanding and improvement. Here, we report activation energies all steps, calculated by ab initio molecular dynamics simulations under constant electrode potential. In contrast common belief that a hydrogenation limits rate, find oxygen molecule replacing adsorbed water Fe. This occurs through concerted motion H2O desorption O2 adsorption, without leaving site bare. Interestingly, despite being an apparent "thermal" process often considered be potential-independent, barrier reduces with can explained stronger Fe-O2 binding weaker Fe-H2O at lower potential, due gaining electrons donating catalyst. Our study offers new insights into highlights importance kinetic studies heterogeneous electrochemistry.

Язык: Английский

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Understanding the complexity in bridging thermal and electrocatalytic methanation of CO₂

Chemical Society Reviews, Год журнала: 2023, Номер 52(11), С. 3627 - 3662

Опубликована: Янв. 1, 2023

The selective methanation of CO2 is an important research area to meet the net-zero emission targets. Furthermore, it crucial develop solutions achieve carbon neutrality, hydrogen utilization, circularity, and chemical-energy storage. This conversion can be realized via thermocatalytic multistep power-to-X route or by direct electro- (or photoelectro)-catalytic technologies. Herein, we discuss need accelerate Improving these technologies requires a better understanding catalytic chemistry complexity aspects consider in bridging electrocatalytic methanation. In this tutorial review, initially analyze fundamental question competitive adsorption key reactants regulation strategies promote overall reaction. Then, approach used guide reader differences between thermocatalysis electrocatalysis. Finally, necessary include modelling designing next-generation electrocatalysts for analyzed.

Язык: Английский

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Data-driven pursuit of electrochemically stable 2D materials with basal plane activity toward oxygen electrocatalysis

Energy & Environmental Science, Год журнала: 2023, Номер 16(11), С. 5003 - 5018

Опубликована: Янв. 1, 2023

We presented a data-driven framework for discovery of high-performance 2D catalysts. 24 stable and active ORR catalysts 2 OER were identified, the strategy evaluating electrochemical stability materials was proposed.

Язык: Английский

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Macromolecular Crowding, Phase Separation, and Homeostasis in the Orchestration of Bacterial Cellular Functions

Chemical Reviews, Год журнала: 2024, Номер 124(4), С. 1899 - 1949

Опубликована: Фев. 8, 2024

Macromolecular crowding affects the activity of proteins and functional macromolecular complexes in all cells, including bacteria. Crowding, together with physicochemical parameters such as pH, ionic strength, energy status, influences structure cytoplasm thereby indirectly function. Notably, also promotes formation biomolecular condensates by phase separation, initially identified eukaryotic cells but more recently discovered to play key functions Bacterial require a variety mechanisms maintain homeostasis, particular environments fluctuating conditions, is emerging one mechanism. In this work, we connect homeostasis function bacterial cell compare supramolecular structures found bacteria those cells. We focus on effects separation control chromosome replication, segregation, division, discuss contribution fitness adaptation environmental stress.

Язык: Английский

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Toward Realistic Models of the Electrocatalytic Oxygen Evolution Reaction

Chemical Reviews, Год журнала: 2024, Номер 124(15), С. 9136 - 9223

Опубликована: Июль 22, 2024

The electrocatalytic oxygen evolution reaction (OER) supplies the protons and electrons needed to transform renewable electricity into chemicals fuels. However, OER is kinetically sluggish; it operates at significant rates only when applied potential far exceeds reversible voltage. origin of this overpotential hidden in a complex mechanism involving multiple electron transfers chemical bond making/breaking steps. Our desire improve catalytic performance has then made mechanistic studies an area major scientific inquiry, though complexity understanding difficult. While historically, have relied solely on experiment phenomenological models, over past twenty years

Язык: Английский

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h-MBenes: Promising Two-Dimensional Material Family for Room-Temperature Antiferromagnetic and Hydrogen Evolution Reaction Applications

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер 16(5), С. 5792 - 5802

Опубликована: Янв. 24, 2024

Recently, a new class of two-dimensional (2D) hexagonal transition-metal borides (

Язык: Английский

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Decoding Electrochemical Processes of Lithium‐Ion Batteries by Classical Molecular Dynamics Simulations

Advanced Energy Materials, Год журнала: 2024, Номер 14(22)

Опубликована: Март 19, 2024

Abstract Lithium‐ion batteries (LIBs) have played an essential role in the energy storage industry and dominated power sources for consumer electronics electric vehicles. Understanding electrochemistry of LIBs at molecular scale is significant improving their performance, stability, lifetime, safety. Classical dynamics (MD) simulations could directly capture atomic motions thus provide dynamic insights into electrochemical processes ion transport during charging discharging that are usually challenging to observe experimentally, which momentous developing with superb performance. This review discusses developments MD approaches using non‐reactive force fields, reactive machine learning potential modeling chemical reactions reactants electrodes, electrolytes, electrode‐electrolyte interfaces. It also comprehensively how interactions, structures, transport, reaction affect electrode capacity, interfacial properties. Finally, remaining challenges envisioned future routes commented on high‐fidelity, effective simulation methods decode invisible interactions LIBs.

Язык: Английский

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Grand Canonical Ensemble Modeling of Electrochemical Interfaces Made Simple

Journal of Chemical Theory and Computation, Год журнала: 2023, Номер 19(15), С. 5168 - 5175

Опубликована: Июль 3, 2023

Grand canonical ensemble (GCE) modeling of electrochemical interfaces, in which the potential is converged to a preset constant, essential for understanding electrochemistry and electrocatalysis at electrodes. However, it requires developing efficient robust algorithms perform practical effective GCE with density functional theory (DFT) calculations. Herein, we developed an fully constant-potential (FCP) algorithm based on Newton's method polynomial fitting calculate necessary derivative DFT We demonstrated geometry optimization Born-Oppenheimer molecular dynamics (BOMD) calculations that our FCP resistant numerical instability plagues other algorithms, delivers convergence renders accurate forces updating nuclear positions electronically open system, outperforming algorithms. The implementation enables flexibility using various computational codes versatility performing advanced tasks including enhanced-sampling BOMD simulations showcased hydrogenation CO, thus expected find wide spectrum applications chemistry interfaces.

Язык: Английский

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