2019
DOI: 10.1021/acs.jpcc.9b09823
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Titanium Carbide MXene as NH3 Sensor: Realistic First-Principles Study

Abstract: This work presents a more realistic study on the potential of titanium carbide MXene (Ti3C2T x ) for gas sensing, by employing first principle calculations. The effects of different ratios of different functional groups on the adsorption of NH3, NO, NO2, N2O, CO, CO2, CH4, and H2S gas molecules on Ti3C2T x were analyzed. The results indicated that Ti3C2T x is considerably more sensitive to NH3, among the studied gas molecules, with a charge transfer of −0.098 e and an adsorption energy of −0.36 eV. By analyz… Show more

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Cited by 96 publications
(55 citation statements)
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“…64 Some studies have also revealed that MXene-based gas sensors show higher adsorption energy for NH 3 than other gases using density-functional theory (DFT). 65,66 In addition, TiO 2 acts as an active catalytic site toward ammonia gas at room temperature. 67 Most importantly, there are lone electron pairs in NH 3 molecules, which usually act as electron donors and can provide more electrons to participate in the sensing process.…”
Section: Gas Sensing Propertiesmentioning
confidence: 99%
“…64 Some studies have also revealed that MXene-based gas sensors show higher adsorption energy for NH 3 than other gases using density-functional theory (DFT). 65,66 In addition, TiO 2 acts as an active catalytic site toward ammonia gas at room temperature. 67 Most importantly, there are lone electron pairs in NH 3 molecules, which usually act as electron donors and can provide more electrons to participate in the sensing process.…”
Section: Gas Sensing Propertiesmentioning
confidence: 99%
“…Moreover, the superiority of MXenes to capture NH 3 can compete with MoS 2 and phosphorene. [ 110 ] Furthermore, these theoretical studies have impacted many experimental works and attracted so much attention since they can open novel emerging applications of MXenes beyond energy storage and conversion. Not long after these predictions, many experimentalists are working toward realizing MXene as NH 3 gas sensing materials.…”
Section: Mxene‐based Sensor For Analysis Of Exhaled Breath Biomarkersmentioning
confidence: 99%
“…37,273 DFT calculations were performed to understand the suitability of M 2 CO 2 (M = Sc, Ti, Zr, Hf) for sensing NH 3 gas and revealed a superior trapping/release of NH 3 on the corresponding substrate. 274 Khakbaz et al 275 studied the efficiency of Ti 3 C 2 T X towards sensing NH 3 in the presence of different water molecules and surface terminations. They observed a 60-180% larger binding energy between Ti sites near the O atoms and NH 3 than that of adjacent F atoms, indicating that the low content of F terminated Ti 3 C 2 T X is preferable for NH 3 sensing.…”
Section: Mxenes For Co 2 Conversionmentioning
confidence: 99%