Theoretical Study of Catalytic Performance of Pristine M2C and Oxygen-Functionalized M2CO2 MXenes as Cathodes for Li–N2 Batteries DOI
Lianming Zhao, Meixin Lin, Zhenyu Huang

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(26), P. 33710 - 33722

Published: June 21, 2024

Li–N2 batteries are a promising platform for electrochemical energy storage, but their performance is limited by the low activity of cathode catalysts. In this work, density functional theory was used to study catalytic pristine M2C and oxygen-functionalized M2CO2 MXenes (M = Sc, Ti, V) as cathodes batteries. The calculated results suggest that show high electrical conductivity due Fermi level crossing metal 3d states. stable adsorption N2 occurs on via side-on model strengthens gradually with decreasing atomic number. Furthermore, kinetics dissociation can be significantly accelerated coadsorption Li MXenes. However, surfaces too difficult occur strong electrostatic repulsion. Li-mediated nitrogen reduction reaction during discharge proceeds favorably (N + N)* → (LiN LiN)* (Li2N Li2N)* (Li3N Li3N)* form two isolated Li3N* charge–discharge overpotentials decrease in order Sc2C < Ti2C V2C. Notably, MXene has great potential catalyst because its conductivity, adsorption, favorable dissociation, ultralow discharging, charging, total (0.07, 0.06, 0.13 V). This offers theoretical foundation future research

Language: Английский

Toward sustainable energy: Metal oxide semiconductor/MXene-based nanocomposite for the production of solar fuels DOI
Irfan Hanif, Igor Iatsunskyi

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 109, P. 174 - 198

Published: Feb. 11, 2025

Language: Английский

Citations

0
Photocatalysis Fundamental with Essential Parameters for a Water Splitting Process DOI

Kindnew Demssie Dejen,

Bui Hai Khue,

Arief Nugroho

et al.

Green energy and technology, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 62

Published: Jan. 1, 2025

Language: Английский

Citations

0
Unified Catalytic Performance of Assimilated Bimetallic Sulfide onto Niobium Carbide MXene for Overall Water Splitting DOI
Vartika Sharma,

Shubham Mishra,

Vaibhav Kulshrestha

et al.

Advanced Sustainable Systems, Journal Year: 2025, Volume and Issue: unknown

Published: April 3, 2025

Abstract The move from carbon fuels to renewable energy is accelerating the demand for efficient, affordable electrocatalysts. MXenes are rapidly budding as promising candidates advanced carrier and storage systems. Ti‐based have been widely studied; however, their conductivity relatively low compared niobium‐based MXenes. In this work, etching process optimized successfully remove Al Nb MAX phase, thereby developing a well‐exfoliated Nb‐MXene (NbX). Furthermore, enhance overall electrochemical performance, novel catalyst introduced by depositing nickel‐cobalt sulfide (NCS) onto NbX (NCS@NbX) improve its activity both oxygen evolution reaction (OER) hydrogen (HER). resulting achieves impressive overpotentials of 115 130 mV in 0.5 m H 2 SO 4 1 KOH HER OER, respectively, nearly three times lower than values observed pristine NbX. Electrochemical testing further reveals Tafel slopes 93 98 dec⁻¹ respectively. also exhibits remarkable stability analyzed with help chronoamperometry testing, maintaining performance over 40 h acidic 20 basic conditions, highlighting robustness.

Language: Английский

Citations

0
Exploring the structural and electronic properties of N-doped Ti2C MXenes for novel applications in advanced materials and devices: A DFT study DOI
Bilal Ahmed, Muhammad Bilal Tahir,

Akmal Ali

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 186, P. 109091 - 109091

Published: Nov. 7, 2024

Language: Английский

Citations

1
Theoretical Study of Catalytic Performance of Pristine M2C and Oxygen-Functionalized M2CO2 MXenes as Cathodes for Li–N2 Batteries DOI
Lianming Zhao, Meixin Lin, Zhenyu Huang

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(26), P. 33710 - 33722

Published: June 21, 2024

Li–N2 batteries are a promising platform for electrochemical energy storage, but their performance is limited by the low activity of cathode catalysts. In this work, density functional theory was used to study catalytic pristine M2C and oxygen-functionalized M2CO2 MXenes (M = Sc, Ti, V) as cathodes batteries. The calculated results suggest that show high electrical conductivity due Fermi level crossing metal 3d states. stable adsorption N2 occurs on via side-on model strengthens gradually with decreasing atomic number. Furthermore, kinetics dissociation can be significantly accelerated coadsorption Li MXenes. However, surfaces too difficult occur strong electrostatic repulsion. Li-mediated nitrogen reduction reaction during discharge proceeds favorably (N + N)* → (LiN LiN)* (Li2N Li2N)* (Li3N Li3N)* form two isolated Li3N* charge–discharge overpotentials decrease in order Sc2C < Ti2C V2C. Notably, MXene has great potential catalyst because its conductivity, adsorption, favorable dissociation, ultralow discharging, charging, total (0.07, 0.06, 0.13 V). This offers theoretical foundation future research

Language: Английский

Citations

0