Titanium Carbide MXene as NH3 Sensor: Realistic First-Principles Study

  title={Titanium Carbide MXene as NH3 Sensor: Realistic First-Principles Study},
  author={Pedram Khakbaz and Milad Moshayedi and Sajjad Hajian and Maryam Soleimani and Binu Baby Narakathu and Bradley J. Bazuin and Mahdi Pourfath and Massood Zandi Atashbar},
  journal={The Journal of Physical Chemistry C},
This work presents a more realistic study on the potential of titanium carbide MXene (Ti3C2Tx) for gas sensing, by employing first principle calculations. The effects of different ratios of differe... 

Efficient Sensing Properties of Aluminum Nitride Nanosheets toward Toxic Pollutants under Gated Electric Field

Based on density functional theory simulations, we explore the adsorption characteristics, charge transfer mechanism, and electronic properties of a range of selected toxic gases on aluminum nitrid...

MXene‐Polymer Hybrid for High‐Performance Gas Sensor Prepared by Microwave‐Assisted In‐Situ Intercalation

A method to prepare a hybrid of Ti3C2Tx and intercalated polysquaraine through microwave‐assisted in situ polymerization that takes only a few minutes without the need of using a protective atmosphere is demonstrated.

MXene-based flexible sensors: A review

MXenes are an emerging family of two-dimensional (2D) materials which exhibits unique characteristics such as metal-like thermal and electrical conductivity, huge surface area, biocompatibility, low

MXene Ti3C2Tx-Derived Nitrogen-Functionalized Heterophase TiO2 Homojunctions for Room-Temperature Trace Ammonia Gas Sensing.

This work showcases the enormous potential of N-MXene materials in trace NH3 detection and offers an alternative strategy to realize both heteroatom doping and partial oxidation of MXene that is applicable in future optoelectronic devices.

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

The first-principles calculations were employed to investigate the adsorption structures, electronic characteristics, and gas sensing properties of the pristine and B-, N, P, Al, and Si-doped penta-graphene toward the NH3, H2S, and SO2 molecules, and indicate that the pristine PG is insensitive to those toxic gases.

2D Materials Decorated with Ultrathin and Porous Graphene Oxide for High Stability and Selective Surface Activity

It is demonstrated that these heterostructures obtained from decorating BP and MXene with few-layer holey graphene oxide membranes show a greatly enhanced sensing performance under humid conditions, where fast sensing speed and response are consistently observed.



Correction: Two-dimensional transition metal carbides and nitrides (MXenes) for biomedical applications.

Correction for 'Two-dimensional transition metal carbides and nitrides (MXenes) for biomedical applications' by Kai Huang et al., Chem. Soc. Rev., 2018, 47, 5109-5124.

CO2 and temperature dual responsive "Smart" MXene phases.

A robust strategy is explored to graft poly(2-(dimethylamino)ethyl methacrylate) (PDMAEMA) brushes on two-dimensional vanadium carbide (V2C) materials through self-initiated photografting and

Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study.

Based on the structure of the nitrogenase FeMo cofactor (FeMoco), it is reported that Fe deposited on MoS2 2D sheets exhibits high selectivity towards the spontaneous fixation of N2 against

NMR reveals the surface functionalisation of Ti3C2 MXene.

The internal surface terminations of Ti3C2Tx MXene are identified and quantified and there are found to be significantly fewer -OH terminations than -F and -O, with the proportions highly dependent on the synthesis method.

Impact of Different Ratios of Fluorine, Oxygen, and Hydroxyl Surface Terminations on Ti3C2Tx MXene as Ammonia Sensor: A First-Principles Study

A first-principles study was successfully employed to investigate the impact of different ratios of functional groups such as fluorine (-F), oxygen (-O), and hydroxyl (-OH) on ammonia (NH3) sensing

Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia

Density functional theory investigations of M3C2 transition metal carbides from the d2, d3, and d4 series suggest promising N2 capture behaviour, displaying spontaneous chemisorption energies that

Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

2D nanosheets, composed of a few Ti 3 C 2 layers and conical scrolls, produced by the room temperature exfoliation of Ti 3 AlC 2 in hydrofl uoric acid are reported, which opens a door to the synthesis of a large number of other 2D crystals.