DFT and machine learning guided investigation into the design of new dual-atom catalysts based on α-2 graphyne DOI
Chandra Chowdhury,

Esackraj Karthikraja,

V. Subramanian

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The realm of atomic catalysts has witnessed notable advancements; yet, the predominant focus remains on single (SACs). exploration and successful implementation dual (DACs) pose intricate challenges, primarily concerning thermodynamic stability optimal metallic composition. To address these issues, we present a comprehensive theoretical investigation α-2 graphyne (GPY)-based DACs, synthesized in-house with keen formation stability. Density functional theory (DFT) simulations were leveraged to ascertain each DAC structure's stability, considering numerous transition metal permutations totalling about 823 DACs. Furthermore, developed machine learning (ML) model that predicts based solely physical characteristics constituent elements in thus eliminating need for extensive DFT calculations. Our findings not only offer detailed insights into interactions but also highlight promising candidates pushing beyond traditional trial-and-error synthesis approaches. This study fosters deeper understanding DACs paves new pathways exploring practical applications.

Language: Английский

Graphene-based iron single-atom catalysts for electrocatalytic nitric oxide reduction: a first-principles study DOI
Haobo Li, Donghai Wu,

Jiarui Wu

et al.

Nanoscale, Journal Year: 2024, Volume and Issue: 16(14), P. 7058 - 7067

Published: Jan. 1, 2024

The electrocatalytic NO reduction reaction (NORR) emerges as an intriguing strategy to convert harmful into valuable NH

Language: Английский

Citations

15
Phhgraphene: An Anisotropic Dirac Material with Intrinsic Self-Doping Features and a Tunable Band Structure DOI

Shuaiwei Wang,

Baocheng Yang

ACS Applied Electronic Materials, Journal Year: 2024, Volume and Issue: 6(5), P. 3110 - 3117

Published: April 17, 2024

Two-dimensional (2D) Dirac cone materials have important prospects in high-performance electronic devices due to their unique structure. In this study, we propose a 2D carbon allotrope sheet named "phhgraphene" based on first-principles calculations. Both phonon dispersion and molecular dynamics simulations were employed verify the dynamic thermal stabilities of phhgraphene. Remarkably, phhgraphene exhibits pristine self-doping cone, which enhances realization high-speed carriers. The Fermi velocities are same order magnitude as those graphene. feature can be easily regulated by applying uniaxial strain. Additionally, under biaxial-shear strain, band structure tuned from semimetal semiconductor. Moreover, systematically investigated structures nanoribbons phh-nanotubes. results indicate that exhibit direction-dependent electron structure, while energy phh-nanotubes depends chirality. Overall, our findings suggest properties make it promising candidate for devices.

Language: Английский

Citations

10
Pulsed electro-catalysis enables effective conversion of low-concentration nitrate to ammonia over Cu2O@Pd tandem catalyst DOI
Fei Dou,

Fengchen Guo,

Bo Li

et al.

Journal of Hazardous Materials, Journal Year: 2024, Volume and Issue: 472, P. 134522 - 134522

Published: May 3, 2024

Language: Английский

Citations

9
Progress, challenges, and prospects with electrocatalyst (From transition metal oxides to dual-atom catalysts) for oxygen reduction reaction DOI
Teddy Mageto, Sanket Bhoyate, Anuj Kumar

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 562, P. 114196 - 114196

Published: May 7, 2024

Language: Английский

Citations

7
Graphene-supported MN4 single-atom catalysts for multifunctional electrocatalysis enabled by axial Fe tetramer coordination DOI
Lulu Gao, Donghai Wu,

Silu Li

et al.

Journal of Colloid and Interface Science, Journal Year: 2024, Volume and Issue: 676, P. 261 - 271

Published: July 16, 2024

Language: Английский

Citations

5
Single and dual-atom catalysts towards electrosynthesis of ammonia and urea: a review DOI
Wenyu Luo, Jiawei Liu, Yue Hu

et al.

Nanoscale, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Illustration of atomic catalysts in five different reactions: nitrogen reduction, nitrate nitrite nitric oxide reduction and urea synthesis. Advantages diatom include those single atom catalysts.

Language: Английский

Citations

5
Breaking new ground in metal-ion battery anodes: First principles design of Dirac nodal line semimetallic carbon materials DOI

Shuaiwei Wang,

Jide Zhang,

Donghai Wu

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 185, P. 108910 - 108910

Published: Sept. 11, 2024

Language: Английский

Citations

2
Graphene-Supported Mn4 Single-Atom Catalysts for Multifunctional Electrocatalysis Enabled by Axial Fe Tetramer Coordination DOI
Lulu Gao, Donghai Wu,

Silu Li

et al.

Published: Jan. 1, 2024

Multifunctional electrocatalysts for oxygen reduction reaction (ORR), evolution (OER), and hydrogen (HER) are crucial development of the key electrochemical energy storage conversion devices, which single-atom catalyst (SAC) has present great promises. Very recently, some experimental works showed that structurally well-defined ultra-small transition-metal clusters (such as Fe Co tetramers, denoted Fe4 Co4, respectively), can efficiently modulate catalytic behavior SACs by axial coordination. Herein, taking graphene-supported MN4 representatives, we theoretically explored feasibility realizing multifunctional ORR, OER, HER this novel coordination engineering. Through extensive first-principles calculations, from 23 candidates, IrN4 decorated with (IrN4/Fe4) is identified promising trifunctional theoretical overpotential 0.43, 0.51, 0.30 V HER, respectively. RhN4/Fe4 CoN4/Fe4 recognized potential OER ORR bifunctional catalysts. In addition, NiN4/Fe4 exhibits best activity an V, far superior to pristine NiN4 SAC (0.88 V). Electronic structure analyses reveal significantly enhanced be ascribed orbital charge redistribution Ni active center, resulting its electronic interaction cluster. This work could stimulate guide rational design graphene-based realized small TM clusters, provide insights into modulation mechanism.

Language: Английский

Citations

0
DFT and machine learning guided investigation into the design of new dual-atom catalysts based on α-2 graphyne DOI
Chandra Chowdhury,

Esackraj Karthikraja,

V. Subramanian

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The realm of atomic catalysts has witnessed notable advancements; yet, the predominant focus remains on single (SACs). exploration and successful implementation dual (DACs) pose intricate challenges, primarily concerning thermodynamic stability optimal metallic composition. To address these issues, we present a comprehensive theoretical investigation α-2 graphyne (GPY)-based DACs, synthesized in-house with keen formation stability. Density functional theory (DFT) simulations were leveraged to ascertain each DAC structure's stability, considering numerous transition metal permutations totalling about 823 DACs. Furthermore, developed machine learning (ML) model that predicts based solely physical characteristics constituent elements in thus eliminating need for extensive DFT calculations. Our findings not only offer detailed insights into interactions but also highlight promising candidates pushing beyond traditional trial-and-error synthesis approaches. This study fosters deeper understanding DACs paves new pathways exploring practical applications.

Language: Английский

Citations

0