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

Predicting Adsorption Energies on MXene Surfaces Using Machine Learning to Enhance Catalyst Design for the Water–Gas Shift Reaction DOI
Kais Iben Nassar, Tiago L. P. Galvão, José D. Gouveia

и другие.

The Journal of Physical Chemistry C, Год журнала: 2025, Номер unknown

Опубликована: Янв. 27, 2025

Язык: Английский

Процитировано

1
Toward next-generation wearable sensors based on MXene hydrogels DOI

Qinglong He,

Chendong Zhao,

Hao Chen

и другие.

Journal of Materials Chemistry A, Год журнала: 2024, Номер 12(38), С. 25622 - 25642

Опубликована: Янв. 1, 2024

Here in this review, we systematically analyze the design principles of MXene hydrogels for next-generation wearable sensors. Emphasis is placed on multiple sensors based electrical/mechanical enhancement hydrogel network.

Язык: Английский

Процитировано

5
Synthesis and Design Strategies of MXene Used as Catalysts DOI
Qingxiao Zhang, Cong Zhao, Hui Li

и другие.

ChemCatChem, Год журнала: 2024, Номер 16(22)

Опубликована: Авг. 13, 2024

Abstract MXene have found extensive applications in various fields, including catalysis. Two predominant roles of catalysis are as catalyst carriers or catalysts themselves. The former has received significant attention and is addressed other publications. This review assesses its derivatives direct catalysts, which particularly intriguing due to potential reduce the design cost catalysts. Moreover, an in‐depth discussion this aspect aids understanding true role catalysis, beyond a carrier. For instance, been extensively employed photocatalysts, with their catalytic activity significantly influenced by structural characteristics. Furthermore, MXene's remarkable light absorption capacity, it crucial explore contributions photothermal generation photocatalytic‐thermocatalytic synergistic effects. Additionally, demonstrated electrocatalytic performance hydrogen production. exhibits promising thermal such dehydrogenation oxidation. A deeper these aspects can help researchers further MXene‐based nanomaterials, alleviate Finally, we offer insights into future research directions from our perspective. could provide guidance for novel industrial applications.

Язык: Английский

Процитировано

1
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