MXenes: New Horizons in Catalysis

Morales‐García, Ángel; Calle‐Vallejo, Federico; Illas, Francesc

doi:10.1021/acscatal.0c03106

Cited by 308 publications

(178 citation statements)

References 182 publications

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“…As a new type of 2D materials, early transition metal carbides and/or nitrides, MXene, have attracted great attention [ 25 , 26 , 27 ]. Due to its unique 2D structure, MXene has displayed excellent performance in many fields, such as catalysis [ 28 ], energy storage [ 29 , 30 ], electromagnetic shielding [ 31 ], reinforced materials [ 32 , 33 ], and other fields [ 34 , 35 , 36 ]. For example, Guo et al [ 37 ] fabricated a highly sensitive, flexible, and degradable pressure sensor by sandwiching porous MXene-impregnated tissue paper, which exhibited high sensitivity with a low detection limit (10.2 Pa), broad range (up to 30 kPa), fast response (11 ms), low power consumption (10–8 W), great reproducibility over 10,000 cycles, and excellent degradability.…”

Section: Introductionmentioning

confidence: 99%

High-Performance Wearable Strain Sensor Based on MXene@Cotton Fabric with Network Structure

et al. 2021

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Flexible and comfortable wearable electronics are as a second skin for humans as they can collect the physiology of humans and show great application in health and fitness monitoring. MXene Ti3C2Tx have been used in flexible electronic devices for their unique properties such as high conductivity, excellent mechanical performance, flexibility, and good hydrophilicity, but less research has focused on MXene-based cotton fabric strain sensors. In this work, a high-performance wearable strain sensor composed of two-dimensional (2D) MXene d-Ti3C2Tx nanomaterials and cotton fabric is reported. Cotton fabrics were selected as substrate as they are comfortable textiles. As the active material in the sensor, MXene d-Ti3C2Tx exhibited an excellent conductivity and hydrophilicity and adhered well to the fabric fibers by electrostatic adsorption. The gauge factor of the MXene@cotton fabric strain sensor reached up to 4.11 within the strain range of 15%. Meanwhile, the sensor possessed high durability (>500 cycles) and a low strain detection limit of 0.3%. Finally, the encapsulated strain sensor was used to detect subtle or large body movements and exhibited a rapid response. This study shows that the MXene@cotton fabric strain sensor reported here have great potential for use in flexible, comfortable, and wearable devices for health monitoring and motion detection.

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Section: Introductionmentioning

confidence: 99%

High-Performance Wearable Strain Sensor Based on MXene@Cotton Fabric with Network Structure

et al. 2021

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“…Since their first isolation in 2011 [ 1 ], MXenes, a new family of two-dimensional (2D) layered materials, have constituted an incredibly growing hub of research on different fields of technology; from materials for Lithium batteries [ 2 , 3 ] to supercapacitors [ 4 , 5 ], electromagnetic interference shielding materials [ 6 , 7 , 8 ], and uses as heterogeneous catalysts [ 9 , 10 , 11 ] or biosensors [ 12 , 13 ], to name a few. Indeed, MXenes are part of the post-graphene 2D materials, which still offer new examples and applications, e.g., for CO 2 utilization [ 14 ], as catalysts [ 15 ], or as new thermoelectric materials [ 16 ], to cite some.…”

Section: Introductionmentioning

confidence: 99%

Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

2021

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MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component—a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf values for 486 different MAX phases, that Eexf decreases (i) when MAX is a nitride, (ii) when going along a metal M component d series, (iii) when going down a p-block A element group, and (iv) when having thicker MXenes. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.

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“…MXene materials have been mostly proposed for energy conversion and storage applications as in supercapacitators and substrates for Li‐based batteries 255 . However, their use in catalysis has been gaining momentum, 256 where photocatalysis and electrocatalysis have risen as most prominent and studied fields 257,258 …”

Section: Representative Examples Of Computational Studies For Co2 Conversionmentioning

confidence: 99%

Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion

Morales‐García

Viñes

Gomes

et al. 2021

WIREs Comput Mol Sci

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Theoretical investigations and computational studies have notoriously contributed to the development of our understanding of heterogeneous catalysis during the last decades, when powerful computers have become generally available and efficient codes have been written that can make use of the new highly parallel architectures. The outcomes of these studies have shown not only a predictive character of theory but also provide inputs to experimentalists to rationalize their experimental observations and even to design new and improved catalysts. In this review, we critically describe the advances in computational heterogeneous catalysis from different viewpoints. We firstly focus on modeling because it constitutes the first key step in heterogenous catalysis where the systems involved are tremendously complex. A realistic description of the active sites needs to be accurately achieved to produce trustable results. Secondly, we review the techniques used to explore the potential energy landscape and how the information thus obtained can be used to bridge the gap between atomistic insight and macroscale experimental observations. This leads to the description of methods that can describe the kinetic aspects of catalysis, which essentially encompass microkinetic modeling and kinetic Monte Carlo simulations. The puissance of computer simulations in heterogeneous catalysis is further illustrated by choosing CO2 conversion catalyzed by different materials for most of which a comparison between computational information and experimental data is available. Finally, remaining challenges and a near future outlook of computational heterogeneous catalysis are provided. This article is categorized under: Structure and Mechanism > Computational Materials Science Structure and Mechanism > Reaction Mechanisms and Catalysis

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MXenes: New Horizons in Catalysis

Cited by 308 publications

References 182 publications

High-Performance Wearable Strain Sensor Based on MXene@Cotton Fabric with Network Structure

High-Performance Wearable Strain Sensor Based on MXene@Cotton Fabric with Network Structure

Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion

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MXenes: New Horizons in Catalysis

Cited by 308 publications

References 182 publications

High-Performance Wearable Strain Sensor Based on MXene@Cotton Fabric with Network Structure

High-Performance Wearable Strain Sensor Based on MXene@Cotton Fabric with Network Structure

Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO2conversion

Contact Info

Product

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Concepts, models, and methods in computational heterogeneous catalysis illustrated throughCO₂conversion