Effect of the Ti2CTx (Tx = O, OH, and H) Functionalization on the Formation of (TiO2)5/Ti2CTx Composites DOI Creative Commons
Néstor García‐Romeral, Ángel Morales‐García, Francesc Viñes

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 129(1), P. 826 - 836

Published: Dec. 19, 2024

First-principles density functional theory calculations are carried out on the (TiO2)5 cluster supported Ti2CTx(0001) surface with different chemical terminations, i.e., −H, −O, and −OH, to study interaction understand Ti2CTx functionalization effect formation of (TiO2)5/Ti2CTx composites. Results show an exothermic for all cases, whose strength is driven by termination, promoting weaker bonds when MXene functionalized H atoms. For Ti2CH2 Ti2C(OH)2 MXenes, accompanied a charge transfer towards titania cluster. All adsorptions significant structural deformation nanocluster. The analysis states (TiO2)5/Ti2CH2 (TiO2)5/Ti2C(OH)2 composites shows clear almost metallic character titania-related close Fermi level. However, (TiO2)5/Ti2CO2, band positions similar those Type-I heterojunction. Overall, termination influence TiO2/MXene unveiled, providing more stable composite formations −H −OH groups, where adsorption process transfer.

Language: Английский

Two-in-one strategy to enhance the stability of Ti3C2T in transition metal ion solutions DOI
Jie Wang, Guanshun Xie, Senlin Zhang

et al.

Journal of Colloid and Interface Science, Journal Year: 2025, Volume and Issue: 685, P. 724 - 732

Published: Jan. 18, 2025

Language: Английский

Citations

1
Hydrogen storage in multilayer Ti3C2T MXene DOI Creative Commons
Yi Zhi Chu, Kah Chun Lau

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 121, P. 116577 - 116577

Published: April 8, 2025

Citations

0
A first-principles study of multilayer Ti3C2Tx MXene model DOI
Yi Zhi Chu, Kah Chun Lau

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

Published: Jan. 1, 2024

A more realistic multilayer Ti 3 C 2 T x model is proposed, and the structural electronic properties are presented in this study.

Language: Английский

Citations

2
Extreme Environment-Adaptable and Ultralong-Life Energy Storage Enabled by Synergistic Manipulation of Interfacial Environment and Hydrogen Bonding DOI

Wanbin Dang,

Wei Guo, Wenting Chen

et al.

Energy storage materials, Journal Year: 2024, Volume and Issue: unknown, P. 103915 - 103915

Published: Nov. 1, 2024

Language: Английский

Citations

1
Ion implanted MXene electrodes for selective VOC sensors DOI

Szymon Obrębowski,

Kamila Ćwik, Shreyas Srivatsa

et al.

Applied Materials Today, Journal Year: 2024, Volume and Issue: 39, P. 102343 - 102343

Published: July 23, 2024

Language: Английский

Citations

0
Effect of the Ti2CTx (Tx = O, OH, and H) Functionalization on the Formation of (TiO2)5/Ti2CTx Composites DOI Creative Commons
Néstor García‐Romeral, Ángel Morales‐García, Francesc Viñes

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 129(1), P. 826 - 836

Published: Dec. 19, 2024

First-principles density functional theory calculations are carried out on the (TiO2)5 cluster supported Ti2CTx(0001) surface with different chemical terminations, i.e., −H, −O, and −OH, to study interaction understand Ti2CTx functionalization effect formation of (TiO2)5/Ti2CTx composites. Results show an exothermic for all cases, whose strength is driven by termination, promoting weaker bonds when MXene functionalized H atoms. For Ti2CH2 Ti2C(OH)2 MXenes, accompanied a charge transfer towards titania cluster. All adsorptions significant structural deformation nanocluster. The analysis states (TiO2)5/Ti2CH2 (TiO2)5/Ti2C(OH)2 composites shows clear almost metallic character titania-related close Fermi level. However, (TiO2)5/Ti2CO2, band positions similar those Type-I heterojunction. Overall, termination influence TiO2/MXene unveiled, providing more stable composite formations −H −OH groups, where adsorption process transfer.

Language: Английский

Citations

0