Armchair ReS2 Nanoribbons: A Promising Catalyst for Hydrogen Evolution Reaction DOI Creative Commons

M. P. Aparna,

Raghu Chatanathodi

Journal of The Electrochemical Society, Год журнала: 2024, Номер 171(6), С. 066504 - 066504

Опубликована: Май 31, 2024

The two-dimensional material rhenium disulphide (ReS 2 ) is currently receiving immense attention due to its applications in electrocatalysis. This primarily ReS possessing excellent qualities like stability air, easy exfoliation, methanol tolerance etc. However, the monolayer of more or less catalytically inert, sulfur layers covering Re atoms. Modifications transition metal decoration, cluster deposition, nanoribbon formation etc, found lead enhanced activity. Here, we computationally model a particular nanostructure which form nanoribbon, for activity directed towards hydrogen evolution reaction (HER). We study armchair configuration nanoribbons and find that these have heightened HER compared basal plane. Through free energy computations, predict can comparable platinum based catalysts, are ideal HER. Using nudged elastic band method, investigate probable mechanism HER, Heyrovsky has zero activation barrier nanoribbons. Our results indicate indeed promising as stable efficient catalyst.

Язык: Английский

Recent advances in ternary transition metal dichalcogenides for electrocatalytic hydrogen evolution reaction DOI Creative Commons

Samriti Mehta,

Rajni Thakur,

R. Shwetharani

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 82, С. 1061 - 1080

Опубликована: Авг. 9, 2024

Язык: Английский

Процитировано

9
Synchronized sulfur resource recovery and hydrogen production via a self-powered system based on multifunctional Co3S4 catalyst DOI
Xiaoqiong Hao, Xin Che,

Xiaotong Zhuo

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 69, С. 31 - 38

Опубликована: Май 4, 2024

Язык: Английский

Процитировано

4
Structure and stability of copper nanoclusters on monolayer tungsten dichalcogenides DOI Creative Commons
Michael Sweetman, Cara‐Lena Nies, Michael Nolan

и другие.

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

First principles simulations show that copper nanoclusters preferentially take 3D adsorption structures on tungsten transition metal dichalcogenides, driven by strong copper–copper interactions.

Язык: Английский

Процитировано

0
Mechanism of water molecule dissociation on transition metal cluster surfaces based on density functional theory DOI
Kai Diao, Wei Cao,

Xia Qiu

и другие.

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127491 - 127491

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Atomic‐Level Engineering of Transition Metal Dichalcogenides for Enhanced Hydrogen Evolution Reaction DOI
Lu Zhao, Yang Song,

Zijun Xie

и другие.

Small Methods, Год журнала: 2025, Номер unknown

Опубликована: Апрель 16, 2025

Abstract 2D transition metal dichalcogenides (2D‐TMDs) have attracted considerable attention due to their characteristic layered structures, which provide abundant accessible surface sites. Significant research efforts are dedicated designing nanostructures and regulating electron properties enhance the catalytic performance of hydrogen evolution reaction (HER) TMDs. However, elucidating HER mechanism, particularly role active sites, remains challenging owing complex electronic structures introduced by nanoscale modification. Recent advances focused on achieving efficient catalysis through atomic‐level control TMD precise identification coordination environment Atomic‐level engineering TMDs, including incorporating or removing specific atoms onto basal surfaces within interlayer via advanced synthetic approaches, has emerged as a promising strategy. These modifications optimize adsorption/desorption energy H, increase density create synergetic sites arranging in controlled configuration, single‐atomic modified TMDs (SA‐TMDs) catalysts. Further, insights notable SA‐TMDs discussed detail when compared both pure conventionally doped counterparts. This review aims advance understanding provides basis for developing next‐generation materials applications.

Язык: Английский

Процитировано

0
Flexible transparent penta-CdO2 monolayer with negative Poisson's ratio and excellent solar light utilization for photocatalytic water splitting DOI
Ke Peng, Bowen Chen,

Qianlian Ruan

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 80, С. 622 - 631

Опубликована: Июль 17, 2024

Язык: Английский

Процитировано

2
Two-dimensional rhenium disulfide: Synthesis and application in electrocatalytic water splitting DOI
Jing Hu,

Wenyu Fan,

Panpan Tao

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 81, С. 127 - 147

Опубликована: Июль 23, 2024

Язык: Английский

Процитировано

2
Activating S-inert sites on ReS2 basal plane via Mo doping to boost electrochemical hydrogen evolution reaction DOI
Jing Yu, Yingying Wang,

Zhiyong Luan

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 93, С. 59 - 67

Опубликована: Ноя. 1, 2024

Язык: Английский

Процитировано

1
Atomic Hydrogen Interaction with Transition Metal Surfaces: A High-Throughput Computational Study DOI Creative Commons
Miquel Allés, Ling Meng,

Ismael Beltrán

и другие.

The Journal of Physical Chemistry C, Год журнала: 2024, Номер 128(47), С. 20129 - 20139

Опубликована: Ноя. 16, 2024

Hydrogen adatoms are involved in many reactions catalyzed by Transition Metal (TM) surfaces, such as the Haber–Bosch process or reverse water gas shift reaction, key to our modern society. Any rational improvement on a catalyst requires an atomistic knowledge of metal↔hydrogen interaction, only attainable from first-principles calculations suited, realistic models. The present thorough density functional theory study evaluates H interaction at low coverage most stable surfaces bcc, fcc, and hcp TMs. These (001), (011), (111) for bcc fcc TMs (0001), (101̅0), (112̅0) hcp, covering 27 81 different TM total. In general terms, results validate, while expanding, previous assessments, revealing that can be divided into two main groups, one majority where H2 would thermodynamically driven dissociate adatoms, located heights ∼0.5 ∼1.0 Å, another late TMs, generally with d10 electronic configuration, adsorption no dissociation preferred. No trends energies found down but yes along d series, best linear adjustment d-band center descriptor, especially suited close-packed mean absolute error 0.15 eV. Gibbs free reveal theoretical volcano plot peak Pt performance displaced due dispersive force inclusion method. Still, respect experimental logarithm exchanged current polycrystalline data is far being valid quantitative assessment, although useful qualitative screening confirm computationally observed.

Язык: Английский

Процитировано

0
Armchair ReS2 Nanoribbons: A Promising Catalyst for Hydrogen Evolution Reaction DOI Creative Commons

M. P. Aparna,

Raghu Chatanathodi

Journal of The Electrochemical Society, Год журнала: 2024, Номер 171(6), С. 066504 - 066504

Опубликована: Май 31, 2024

The two-dimensional material rhenium disulphide (ReS 2 ) is currently receiving immense attention due to its applications in electrocatalysis. This primarily ReS possessing excellent qualities like stability air, easy exfoliation, methanol tolerance etc. However, the monolayer of more or less catalytically inert, sulfur layers covering Re atoms. Modifications transition metal decoration, cluster deposition, nanoribbon formation etc, found lead enhanced activity. Here, we computationally model a particular nanostructure which form nanoribbon, for activity directed towards hydrogen evolution reaction (HER). We study armchair configuration nanoribbons and find that these have heightened HER compared basal plane. Through free energy computations, predict can comparable platinum based catalysts, are ideal HER. Using nudged elastic band method, investigate probable mechanism HER, Heyrovsky has zero activation barrier nanoribbons. Our results indicate indeed promising as stable efficient catalyst.

Язык: Английский

Процитировано

0