Spiro-linked hanging group cobalt phthalocyanine for CO2-to-methanol electrocatalysis unveiled by grand canonical density functional theory DOI
Beibei Tang, Chao Ma, Zhiyuan Xu

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 570, P. 114689 - 114689

Published: Nov. 16, 2024

Language: Английский

Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting DOI Creative Commons
Seong Chan Cho,

Jun Ho Seok,

Hung Ngo Manh

et al.

Nano Convergence, Journal Year: 2025, Volume and Issue: 12(1)

Published: Jan. 24, 2025

Abstract Electrochemical water splitting, which encompasses the hydrogen evolution reaction (HER) and oxygen (OER), offers a promising route for sustainable production. The development of efficient cost-effective electrocatalysts is crucial advancing this technology, especially given reliance on expensive transition metals, such as Pt Ir, in traditional catalysts. This review highlights recent advances design optimization electrocatalysts, focusing density functional theory (DFT) key tool understanding improving catalytic performance HER OER. We begin by exploring DFT-based approaches evaluating activity under both acidic alkaline conditions. then shifts to material-oriented perspective, showcasing catalyst materials theoretical strategies employed enhance their performance. In addition, we discuss scaling relationships that exist between binding energies electronic structures through use charge-density analysis d -band theory. Advanced concepts, effects adsorbate coverage, solvation, applied potential behavior, are also discussed. finally focus integrating machine learning (ML) with DFT enable high-throughput screening accelerate discovery novel water-splitting comprehensive underscores pivotal role plays electrocatalyst its shaping future Graphical

Language: Английский

Citations

2
GC-DFT simulation of coverage and potential effect for oxygen evolution reaction on RuO2-based electrocatalyst DOI
Feng Ge,

Suiqin Li,

Jingnan Zheng

et al.

Journal of Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 115968 - 115968

Published: Jan. 1, 2025

Language: Английский

Citations

0
Simultaneous pseudocapacitive oxidation and oxygen evolution reaction: reciprocity or incompatibility? DOI
Xinpeng Huang,

Yingnan Yan,

Xuehua Yan

et al.

Inorganic Chemistry Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Based on the excellent performance of novel high-entropy hydroxides, we investigate relationship between pseudocapacitive and catalytic oxygen evolution in alkaline aqueous electrolyte systems.

Language: Английский

Citations

0
Hierarchical g-C3N4-nanosheet-covered nickel cobalt vanadate hydroxide (NiCoV@g-C3N4) porous fibrous array hybrid electrodes for high performance asymmetric supercapacitors DOI

Mule Vijayalakshmi,

Rui Wang, Kakarla Raghava Reddy

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 162043 - 162043

Published: April 1, 2025

Language: Английский

Citations

0
Crucial effect of surface oxygen species on CO2 electroreduction performance in Ti@Cu single atom alloys DOI
Xuelong Zhang, Zhijun Wu, Fu-li Sun

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 555, P. 113894 - 113894

Published: Feb. 1, 2024

Language: Английский

Citations

1
Size optimization of IrOx nanoparticles synthesized by Br mediation for enhanced PEM water electrolysis DOI

Runxu Deng,

Zhenwei Xia,

Yunbo Jiang

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 559, P. 114068 - 114068

Published: March 27, 2024

Language: Английский

Citations

1
An N-defective graphitic carbon nitride-supported Ir/Fe catalyst with low Ir-content as highly efficient oxygen evolution reaction catalyst for acidic water splitting DOI

Liangchen Yue,

Hao Guo,

Junjie Hua

et al.

Electrochimica Acta, Journal Year: 2023, Volume and Issue: 476, P. 143677 - 143677

Published: Dec. 26, 2023

Language: Английский

Citations

3
Revealing the Size and Potential Dependent D2O Microkinetics on Pt Nanoparticles Using Grand Canonical Ensemble Modeling DOI
Shibin Wang, Xinyu Li,

Jingnan Zheng

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(30), P. 7748 - 7754

Published: July 24, 2024

Revealing the potential and nanoparticle size effect is significant for understanding electrochemical microkinetic behaviors under real reaction conditions. Herein, an efficient strategy of combining robust fully converged constant (FCP) algorithm dependent site distribution rule assumption was proposed. A simple isotopic D2O/H2O adsorption dissociation on Pt nanoparticles set as model reaction. The results show that cathodic negative anodic positive would result in D2O orientation D-down/O-down physisorption configuration. Microkinetic simulations by this obtained widows dissociation, optimal diameter predicted to be 1.8 nm, which agrees well with experimental observation ∼2 nm threshold. kinetic isotope (KIE) rate ratio at −0.80 V vs SHE calculated ∼1.83. This work provides a guideline studying electrode–electrolyte interactions nanoparticles.

Language: Английский

Citations

0
Spiro-linked hanging group cobalt phthalocyanine for CO2-to-methanol electrocatalysis unveiled by grand canonical density functional theory DOI
Beibei Tang, Chao Ma, Zhiyuan Xu

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 570, P. 114689 - 114689

Published: Nov. 16, 2024

Language: Английский

Citations

0