Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO<sub>2</sub>, CO, H<sub>2</sub>S, HF and NO. A DFT study

Kalwar, Basheer Ahmed; Fangzong, Wang; Soomro, Amir Mahmood; Naich, M.; Saeed, Muhammad Hammad; Ahmed, Irfan

doi:10.1039/d2ra06307g

Cited by 23 publications

(26 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is evident that the Cc adsorption on p-2DPA has induced only a slight variation in the band gap, i.e., only 0.025 eV, but the change was about 0.64 eV in Pd-2DPA after the Cc adsorption. Since the band gap variation was higher for Pd-2DPA, we can conclude that the conductivity and, hence, sensitivity will be more significant for Pd-2DPA than the pristine case . For detailing the same, the sensitivity of p- and Pd-2DPA toward the Cc molecule at different temperatures (300, 350, and 400 K) has been calculated and illustrated in Figure b.…”

Section: Results and Discussionmentioning

confidence: 96%

“…As desorption is the reverse adsorption process, Eb can be approximated as the adsorption energy. At room temperature (300 K), the recovery time of p-2DPA calculated with the exposure of visible light with the ϑ of 10 12 Hz is about 150 μs . The very small value of the recovery time signifies that desorption occurs spontaneously and, therefore, could not be extended for practical applications.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Since the band gap variation was higher for Pd-2DPA, we can conclude that the conductivity and, hence, sensitivity will be more significant for Pd-2DPA than the pristine case. 49 For detailing the same, the sensitivity of p-and Pd-2DPA toward the Cc molecule at different temperatures (300, 350, and 400 K) has been calculated and illustrated in Figure 11b. The sensitivity of Pd-2DPA toward the Cc molecule at room temperature is 2.3 × 10 5 , which is significantly greater than that of p-2DPA (0.62).…”

Section: Evaluation Of the Sensingmentioning

confidence: 99%

“…At room temperature (300 K), the recovery time of p-2DPA calculated with the exposure of visible light with the ϑ of 10 12 Hz 51 is about 150 μs. 49 The very small value of the recovery time signifies that desorption occurs spontaneously and, therefore, could not be extended for practical applications. While the room-temper- ature recovery time of Pd-2DPA at room temperature is very high (∼10 8 s).…”

Section: Recovery Timementioning

confidence: 99%

See 3 more Smart Citations

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Lakshmy,

Mane,

Trivedi

et al. 2024

Langmuir

View full text Add to dashboard Cite

Catechol (Cc) molecule adsorption on a pristine and transition metal (TMs = Sc, Pd, and Cu)-functionalized twodimensional polyaramid (2DPA) monolayer is systematically studied by the first-principles density functional theory method. The weak physisorption (−0.29 eV) and charge transfer of the Cc molecule with p-2DPA result in a very quick recovery time (150 μs), hindering the Cc sensing capability of p-2DPA. Although TM functionalization greatly improved the adsorption ability, the Pdfunctionalized 2DPA was shown to be the best choice for Cc adsorption due to the reasonable adsorption energy of −1.39 eV and expedited charge transfer between the Cc and Pd atom. The change of band gap and, hence, the conductivity of the Pd-2DPA system in response to the adsorption of the Cc molecule demonstrate its higher sensitivity than that of p-2DPA. The work function sensitivity of Pd-2DPA upon the Cc adsorption is also investigated. In addition to the change in the electronic properties, the change in the optical properties of Pd-2DPA after Cc adsorption is also analyzed. The structural stability of Pd-2DPA is validated by performing ab initio molecular dynamics simulations at 300 K. The complete desorption of the Cc molecule from Pd-2DPA is attained by annealing the material at 550 K under visible light (τ = 5.4 s) and at 450 K under UV light (τ = 3.7 s). Moreover, the higher diffusion energy barrier of +1.35 eV confirmed that the functionalized Pd atoms did not diffuse through the crystal to form clusters. This study could lay a theoretical foundation for developing possibly new-generation sensors for detecting Cc molecules.

show abstract

Section: Results and Discussionmentioning

confidence: 96%

Section: Results and Discussionmentioning

confidence: 99%

Section: Evaluation Of the Sensingmentioning

confidence: 99%

Section: Recovery Timementioning

confidence: 99%

See 2 more Smart Citations

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Lakshmy,

Mane,

Trivedi

et al. 2024

Langmuir

View full text Add to dashboard Cite

show abstract

“…Here, A is the apparent frequency coefficient (1 × 10 12 s −1 ), 46 K B is the Boltzmann constant (8.62 × 10 −5 eV/K), 47 and T is the test temperature. As shown in Figure 8a, the recovery time of adsorbed CH 4 and CO gases at the temperature of 398 K are of the order of 10 −11 and 10 −9 s, respectively, and they cannot resolve the Ni-CeO 2 surface effectively.…”

Section: Orbital Theorymentioning

confidence: 99%

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Lu,

Huang,

Zhang

et al. 2024

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

With the rapid development of global industrialization, industrial production leads to the emission of large quantities of toxic gases and long-term exposure of these gases to the air poses a serious threat to human health and the ecological environment. Therefore, online monitoring of toxic gases is a worthy task. In this work, the structures of pristine cerium oxide (CeO 2 ) and nickeldoped cerium oxide (Ni-CeO 2 ) surfaces are established based on the first-principles, and 12 adsorption structures of NH 3 , CH 4 , SO 2 , H 2 S, CO, C 2 H 4 and gas molecules on the pristine CeO 2 and Ni-CeO 2 surfaces are constructed by geometrical optimization. We investigate the adsorption performance and gas-sensing mechanism of each adsorption system from various aspects, such as adsorption energy, band gap, electron density, density of states, frontier molecular orbital theory, conductivity, sensitivity, recovery time, and work function. The results showed that Ni-CeO 2 significantly improved the adsorption properties of C 2 H 4 (−1.784 eV), H 2 S (−1.036 eV), SO 2 (−1.731 eV), and NH 3 (−1.045 eV). The Ni-CeO 2 /C 2 H 4 system exhibits high response (116.414), high work function (4.45 eV), and fast recovery (74.24 s) as well as strong resistivity changes. Hence, the theoretical simulation experiments in this paper provide theoretical guidance for the development of a highly sensitive, work function type (Ni-CeO 2 ) gas sensor for the detection of the harmful gas C 2 H 4 in the atmosphere.

show abstract

On the CO$$_{2}$$ adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study

Santos,

Giozza,

de Souza Júnior

et al. 2023

J Mol Model

View full text Add to dashboard Cite

Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO₂, CO, H₂S, HF and NO. A DFT study

Abstract: The adsorptions of toxic gas molecules (CO2, CO, H2S, HF and NO) on pristine and Ti atom doped hexagonal boron nitride (hBN) monolayer are investigated by density functional theory. Ti atom doping significantly enhances the adsorption ability.

Cited by 23 publications

References 65 publications

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

On the CO$$_{2}$$ adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study

Contact Info

Product

Resources

About

Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO2, CO, H2S, HF and NO. A DFT study

Abstract: The adsorptions of toxic gas molecules (CO2, CO, H2S, HF and NO) on pristine and Ti atom doped hexagonal boron nitride (hBN) monolayer are investigated by density functional theory. Ti atom doping significantly enhances the adsorption ability.

Cited by 23 publications

References 65 publications

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Density Functional Theory Investigation of Pristine and Ni-Doped CeO2 (110) for C2H4 Detection Based on Optimized Work Functions

On the CO$$_{2}$$ adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study

Contact Info

Product

Resources

About

Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO₂, CO, H₂S, HF and NO. A DFT study

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions