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

и другие.

The Journal of Physical Chemistry C, Год журнала: 2024, Номер 129(1), С. 826 - 836

Опубликована: Дек. 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.

Язык: Английский

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

и другие.

Journal of Colloid and Interface Science, Год журнала: 2025, Номер 685, С. 724 - 732

Опубликована: Янв. 18, 2025

Язык: Английский

Процитировано

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

Journal of Energy Storage, Год журнала: 2025, Номер 121, С. 116577 - 116577

Опубликована: Апрель 8, 2025

Процитировано

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

Nanoscale, Год журнала: 2024, Номер unknown

Опубликована: Янв. 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.

Язык: Английский

Процитировано

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

и другие.

Energy storage materials, Год журнала: 2024, Номер unknown, С. 103915 - 103915

Опубликована: Ноя. 1, 2024

Язык: Английский

Процитировано

1
Ion implanted MXene electrodes for selective VOC sensors DOI

Szymon Obrębowski,

Kamila Ćwik, Shreyas Srivatsa

и другие.

Applied Materials Today, Год журнала: 2024, Номер 39, С. 102343 - 102343

Опубликована: Июль 23, 2024

Язык: Английский

Процитировано

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

и другие.

The Journal of Physical Chemistry C, Год журнала: 2024, Номер 129(1), С. 826 - 836

Опубликована: Дек. 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.

Язык: Английский

Процитировано

0