Density Functional Theory Study of Phosphorus Silicide Monolayers as Anodes for Lithium-Ion Batteries and Electrocatalysts for CO2 Reduction DOI

Xi Fu,

Jianbo Lin,

Guangyao Liang

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(22), P. 26267 - 26275

Published: Nov. 4, 2024

Using particle swarm optimization methodology for crystal structure prediction and first-principles density functional theory, we predicted a phosphorus silicide (PSi) monolayer that meets the thermodynamical, dynamical, mechanical stability requirements. The PSi possesses graphene-like honeycombed with small puckering corresponding to distance, d, of 0.939 Å is metallic under PBE or HSE06 functional. Based on property, first found can be used as anode lithium-ion battery barrier energy 0.65 eV theoretical capacity 306.3 mA g h–1, which influences diffusion Li ions surface monolayer. We further studied adsorption behavior CO2, Si site in has unexpected activity toward activation showing exhibits superior catalytic performance CO2 reduction reaction (CO2RR) CH4 optimal path CO2RR → *COOH *CO *COH *CHOH *CH *CH2 *CH3 *CH4. This work demonstrates great potential applications storage low-cost electrocatalytic materials efficient separation conversion respectively.

Language: Английский

Conductive Metal–Organic Frameworks and Their Electrocatalysis Applications DOI
Shuhui Tao, John Wang, Jie Zhang

et al.

ACS Nano, Journal Year: 2025, Volume and Issue: unknown

Published: March 9, 2025

Recently, electrically conductive metal–organic frameworks (EC-MOFs) have emerged as a wealthy library of porous with unique properties, allowing their use in diverse applications energy conversion, including electrocatalysis. In this review, the electron conduction mechanisms EC-MOFs are examined, while electrical conductivities considered. There been various strategies to enhance MOFs ligand modification, incorporation conducting materials, and construction multidimensional architectures. With sufficient being established for EC-MOFs, there extensive pursuits electrocatalysis applications, such hydrogen evolution reaction, oxygen reduction N2 CO2 reaction. addition, computational modeling also exerts an important impact on revealing synthesis–structure–performance relationships. Finally, prospects current challenges discussed provide guidelines designing promising framework materials.

Language: Английский

Citations

4
Conjugated Coordination Polymer Aerogels with Increased Accessibility of Well‐Defined Single‐Atom Metal Sites as a New Paradigm of Electrocatalysts DOI Open Access
Ziwei Ma,

Shuting Zhan,

Yufeng Xie

et al.

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 24, 2025

Developing high-performance single-atom catalysts (SACs) with maximum metal utilization efficiency is of significance, which presents enormous potentials to be extensively applied. It desired yet challenging elaborately tailor the coordination structures active sites in SACs and simultaneously enable sufficient accessibility these reactants. Here, a facile general strategy prepare conjugated polymer aerogels (CCPA) porous architectures that can markedly increase their elaborately-tailored sites, as new electrocatalyst paradigm fully present both structural advantages aerogel materials, reported. Taking nickel (Ni) an example, Ni-based CCPA (Ni-CCPA) its counterpart Ni-CCP non-aerogel feature are studied proof-of-concept case. Electrochemical measurements show that, relative Ni-CCP, Ni-CCPA exhibits appreciably higher performance toward alkaline oxygen evolution reaction (OER). Both experimental results theoretical simulations unravel improved OER arises from accelerated OH- diffusion within architecture enhanced concentration near highly exposed at high-curvature surfaces localized electric fields. Importantly, evidenced by Cu-CCPA Zn-CCPA examples, such promisingly applied targeted various catalytic reactions beyond.

Language: Английский

Citations

1
Ag Nanoparticle-Modified Metal Azole Framework for Enhancing the Electrocatalytic Reduction of Carbon Dioxide to Carbon Monoxide DOI Open Access
Xu Han, Haotian Wang, Yijie Zhang

et al.

Catalysts, Journal Year: 2025, Volume and Issue: 15(1), P. 32 - 32

Published: Jan. 2, 2025

The electrocatalytic reduction of carbon dioxide (CO2RR) into high-value-added products is considered to be a promising way mitigate emissions. However, it remains challenge design an efficient catalyst with excellent performance. In this work, we synthesized metal azole framework (MAF) by changing 2-methylimidazole ligands 5-mercapto-1-methyltetrazole (MMT) for use as organic linkers and mercaptan groups anchoring sites the Ag nanoparticles. NPs@ MAF-MMT material displayed wide potential window from −0.6 −1.2 V vs. RHE, maximum CO Faradaic efficiency (FECO) over 90.5%, current density 18 mA cm−2 at −1.1 RHE 11 h in H-cell. This work provides new option immobilize nanoparticles MAFs exploration catalysts.

Language: Английский

Citations

0
Electronic Conductive Metal–Organic Frameworks for Aqueous Rechargeable Zinc‐Ion Battery Cathodes: Design, Progress, and Prospects DOI Creative Commons
Chuntao Yang,

Youlin Xiang,

Yingjian Yu

et al.

Carbon Energy, Journal Year: 2025, Volume and Issue: unknown

Published: April 25, 2025

ABSTRACT Zinc‐ion batteries (ZIBs) have significant potential for advancements in energy storage systems owing to their high level of safety and theoretical capacity. However, ZIBs face several challenges, such as cathode capacity degradation short cycle life. Ordinary metal–organic frameworks (MOFs) are characterized by specific surface areas, large pore channels, controllable structures functions, making them suitable use ZIB cathodes with good performance. the insulating properties MOFs hinder further development. In contrast, electronic conductive (EC‐MOFs) show conductivity, which facilitates rapid electron transport ameliorates charging discharging efficiency ZIBs. This paper introduces unique conduction mechanism EC‐MOFs elaborates various strategies constructing conductivity stability. Additionally, synthesis methods EC‐MOF‐based materials elucidated. Finally, this presents a summary outlook on cathodes. review provides guidance designing applying other devices.

Language: Английский

Citations

0
A copper-based salphen organic framework with electron-donating groups for electrochemical carbon dioxide reduction to methane DOI

Zhongyu Jing,

Bonan Liu, Ke-Wen Huang

et al.

Electrochimica Acta, Journal Year: 2025, Volume and Issue: 529, P. 146356 - 146356

Published: May 5, 2025

Language: Английский

Citations

0
Copper-Based conductive metal organic framework as an efficient fenton-like catalyst for enhanced tetracycline degradation DOI

Luli Yin,

Tong Bao,

Jing Wang

et al.

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 133797 - 133797

Published: May 1, 2025

Language: Английский

Citations

0
Interface-assisted preparation of conductive MOF membrane/films DOI
Yuxin Zhang, Jing Zhang, Fang Wang

et al.

Chemical Communications, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

In this review, we outline the interface-assisted methods, growth mechanisms and applications of C-MOF films, propose future development possible challenges preparation membrane/films.

Language: Английский

Citations

0
Single-metal-adatom catalysts for the synthesis of 2D carbon nitride metal-coordinated networks DOI Creative Commons
Jorge Manuel Zamalloa‐Serrano, Jesús I. Mendieta‐Moreno, José María Gómez-Fernández

et al.

Carbon, Journal Year: 2024, Volume and Issue: 229, P. 119544 - 119544

Published: Aug. 10, 2024

Metal-coordinated networks have been found to be excellent catalyst for environmental purposes, such as green hydrogen generation or photo-degradation of pollutants. Recently, its traditional three-dimensional structure has extended two dimensions. However, the synthesis and stability these in their 2D form remains a challenge. We designed, characterized synthesized, using bottom-up approach, metal-coordinated network combining melamine molecules thermally generated native copper adatoms on Cu(110) substrate at 600 K. As result, we obtained hexagonal carbon nitride Cu-coordinated network. demonstrate that underlying mechanism formation involves partial dehydrogenation subsequent metalation amino groups. prove crucial role formation, serving heterogeneous metal-site catalysts, well further stabilization The is indeed single atom with high potential technological applications.

Language: Английский

Citations

0
Density Functional Theory Study of Phosphorus Silicide Monolayers as Anodes for Lithium-Ion Batteries and Electrocatalysts for CO2 Reduction DOI

Xi Fu,

Jianbo Lin,

Guangyao Liang

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(22), P. 26267 - 26275

Published: Nov. 4, 2024

Using particle swarm optimization methodology for crystal structure prediction and first-principles density functional theory, we predicted a phosphorus silicide (PSi) monolayer that meets the thermodynamical, dynamical, mechanical stability requirements. The PSi possesses graphene-like honeycombed with small puckering corresponding to distance, d, of 0.939 Å is metallic under PBE or HSE06 functional. Based on property, first found can be used as anode lithium-ion battery barrier energy 0.65 eV theoretical capacity 306.3 mA g h–1, which influences diffusion Li ions surface monolayer. We further studied adsorption behavior CO2, Si site in has unexpected activity toward activation showing exhibits superior catalytic performance CO2 reduction reaction (CO2RR) CH4 optimal path CO2RR → *COOH *CO *COH *CHOH *CH *CH2 *CH3 *CH4. This work demonstrates great potential applications storage low-cost electrocatalytic materials efficient separation conversion respectively.

Language: Английский

Citations

0