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Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Institute of Water Resources and Electric Power, Qinghai University, Xining 810016, China
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Appl. Sci. 2019, 9(16), 3390; https://doi.org/10.3390/app9163390
Received: 24 July 2019 / Revised: 8 August 2019 / Accepted: 12 August 2019 / Published: 17 August 2019
A transition metal (TM) doped InN monolayer has demonstrated with superior behavior for gas adsorption and sensing. For this paper, we studied the adsorption behavior of a Pd-doped InN (Pd-InN) monolayer upon CO and NO using the first-principles theory. Our results show that the Pd-InN monolayer has a stronger interaction with the CO molecule, compared with the NO molecule, with larger adsorption energy of 2.12 eV, compared to −1.65 eV. On the other hand, the Pd-InN monolayer undergoes more obvious deformation of the electronic behavior in the NO system, making the surface become semimetallic with a 0 eV band gap. Thus, the Pd-InN monolayer could be a promising candidate as a resistance-type sensor for NO detection and as a gas adsorbent for CO removal. We are hopeful that this work can offer the basic physicochemical properties and potential applications of the Pd-InN monolayer, which is beneficial for its further exploration in many fields. View Full-Text
Keywords: Pd-InN monolayer; first-principles theory; adsorption; resistance-type sensor Pd-InN monolayer; first-principles theory; adsorption; resistance-type sensor
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MDPI and ACS Style

Zhu, S.; Ma, S. Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study. Appl. Sci. 2019, 9, 3390. https://doi.org/10.3390/app9163390

AMA Style

Zhu S, Ma S. Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study. Applied Sciences. 2019; 9(16):3390. https://doi.org/10.3390/app9163390

Chicago/Turabian Style

Zhu, Shiyuan, and Shouxiao Ma. 2019. "Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study" Applied Sciences 9, no. 16: 3390. https://doi.org/10.3390/app9163390

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