Adsorption Mechanism of SO2 on Transition Metal (Pd, Pt, Au, Fe, Co and Mo)-Modified InP3 Monolayer

Hou, Tianyu; Zeng, Wen; Zhou, Qu

doi:10.3390/chemosensors10070279

Cited by 8 publications

(2 citation statements)

References 59 publications

(61 reference statements)

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“…where ν 0 is a pre-exponential factor. When studying the physisorption of small molecules, it is a common practice to assume its value to be approximately 1 THz (10 12 s −1 ) for calculating the theoretical recovery [83][84][85][86]. However, when comparing the rate between different molecules and substrates, this approach is not optimal, since the preexponential factor varies depending on the case.…”

Section: Enhanced Adsorption For Layer Depositionmentioning

confidence: 99%

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Szary

2024

Preprint

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Resistive gas sensors are essential for monitoring air quality, ensuring industrial safety, and controlling automotive emissions. However, conventional materials used for sensing layers often suffer from poor selectivity and require elevated operating temperatures, limiting their effectiveness. This study introduces a novel approach to address these challenges by utilizing the intrinsic physicochemical properties of Mo-bearing transition-metal dichalcogenides (TMDs). The findings reveal that variable charge availability on TMD surfaces leads to highly selective adsorption enhancements, resulting in significant differences in the TMD responses to various molecules, even at room temperature. This results in an exceptional relative sensitivity of the TMD monolayers, which in the case of combustion products exceeds what is feasible under the same conditions by conventional sensing materials such as ZnO and TiO2 by three orders of magnitude. Such an unprecedented variation in responses results in distinct sensing profiles. This enables effective cross-referencing of responses, offering significant benefits for sensor arrays. Consequently, even in relatively simple setups, TMD-based devices have the potential to prevent false-positive signals and even enable the determination of the composition of gas mixtures, which, if utilized, could revolutionize the field of gas monitoring with innovative lab-on-a-chip solutions.

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Section: Enhanced Adsorption For Layer Depositionmentioning

confidence: 99%

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Szary

2024

Preprint

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“…where the pre-exponential ν 0 is the attempt frequency set at 10 12 s −1 , a value commonly adopted for small molecules [76][77][78][79][80][81]. The calculated recovery rates are presented in Table 2.…”

Section: Adsorption Of O 2 On X-motementioning

confidence: 99%

Enhancing Surface Activity in MoTe2 Monolayers through P-Block Doping: A Comprehensive DFT Investigation

Florjan,

Szary

2023

Preprint

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Molybdenum ditelluride (MoTe2), a member of the transition metal dichalcogenides (TMDs), has recently garnered significant attention in the fast growing fields of two-dimensional electronics. However, despite its advantages, the intrinsic properties of MoTe2, like the low chemical activity of its basal plane, also resulted in several technological challenges. To overcome these limitations, several methods have been explored, with single atom doping emerging as a particularly promising approach. In this study, we employed density functional theory (DFT) to investigate the influence of single atom impurities on the chemical activity of MoTe2. A total of 22 dopants were selected from the p-block of the periodic table, ranging from boron to bismuth. Specifically, we examined the adsorption of oxygen molecules (O2) on the doped structures to assess their impact on layer chemical activity. Our findings revealed that doping was energetically favorable for all investigated atoms, and it had a significant effect on surface activity. Notably, doping with dopants from groups 13-15, especially those with low atomic number, results in significant increased adsorption strength, leading to weakening of the molecular bonding in O2 by up 5.72 eV, hinting at the potential use as catalyst. Additionally, we identified certain molecules, primarily from group 17, with a remarkably high adsorption energy to charge transfer ratio. This leads to excellent sensing characteristics, where the response to adsorption in their carrier concentration is increased 100-fold over the pristine MoTe2, while sensor recovery is estimated between 0.01 and 2 s. In summary, our investigation demonstrated that doping MoTe2 with p-block elements is a viable approach to chemical alteration of its surface activity, paving the way for various applications.

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Enhancing surface activity in MoTe2 monolayers through p-block doping: A comprehensive DFT investigation

Florjan,

Szary

2024

Acta Materialia

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Adsorption Mechanism of SO2 on Transition Metal (Pd, Pt, Au, Fe, Co and Mo)-Modified InP3 Monolayer

Cited by 8 publications

References 59 publications

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Enhancing Surface Activity in MoTe2 Monolayers through P-Block Doping: A Comprehensive DFT Investigation

Enhancing surface activity in MoTe2 monolayers through p-block doping: A comprehensive DFT investigation

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