Selective adsorption of H2 on N-doped ZnO nano-ribbons: First-principle analysis

Wael Othman; Alaa Shaheen; Younes Aitladi; Sultan Atatri; Yahya Abdelhadi; Golibjon Berdiyorov Qeeri; Nacir Tit

doi:10.1109/ICREGA.2018.8337638

Selective adsorption of H₂ on N-doped ZnO nano-ribbons: First-principle analysis

Wael Othman
, Alaa Shaheen
, Younes Aitladi
, Sultan Atatri
, Yahya Abdelhadi
, Golibjon Berdiyorov Qeeri
, Nacir Tit

United Arab Emirates University
Hamad Bin Khalifa University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

3 Scopus citations

Abstract

Adsorption and gas-sensing properties of ZnO nano-ribbons (ZnO-NRs) in detecting H2 are investigated using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism. Several dopants (e.g., C, N and F) have been tested versus adsorption of H₂ molecule and other gas molecules (e.g., N₂, O₂, H₂O, H₂S). The results of relaxation show the occurrence of chemisorption to occur only in cases of C- and N-doped samples. Selective chemisorption of H2 and O₂ molecules are observed on N-doped ZnO-NRs. The chemisorption of O₂ is associated with the breaking of just one π-bond. Whereas, the chemisorption of H₂ is associated with a complete dissociation and a formation of donor states in the gap (i.e., it yields n-type doping) and has the ability to enhance the conductivity. These characteristics made N-doped ZnO-NRs suitable for high sensitivity and selectivity towards the detection of H₂ gas. Furthermore, the calculated IV-curves have paved the way for estimating the sensitivity and consolidated our results. Since the change of conductance is one of the main outputs of sensors, our findings will be useful in developing ZnO-based devices for hydrogen storage and detection.

Original language	British English
Title of host publication	5th International Conference on Renewable Energy
Subtitle of host publication	Generation and Application, ICREGA 2018
Publisher	Institute of Electrical and Electronics Engineers Inc.
Pages	227-231
Number of pages	5
ISBN (Electronic)	9781538622513
DOIs	https://doi.org/10.1109/ICREGA.2018.8337638
State	Published - 12 Apr 2018
Event	5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018 - Al Ain, United Arab Emirates Duration: 26 Feb 2018 → 28 Feb 2018

Publication series

Name	5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018
Volume	2018-January

Conference

Conference	5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018
Country/Territory	United Arab Emirates
City	Al Ain
Period	26/02/18 → 28/02/18

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Chemisorption
Gas storage and detection
Gas-sensing
Green-energy production
Hydrogen production

Access to Document

10.1109/ICREGA.2018.8337638

OpenUrl availability

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Cite this

Othman, W., Shaheen, A., Aitladi, Y., Atatri, S., Abdelhadi, Y., Qeeri, G. B., & Tit, N. (2018). Selective adsorption of H₂ on N-doped ZnO nano-ribbons: First-principle analysis. In 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018 (pp. 227-231). (5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018; Vol. 2018-January). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/ICREGA.2018.8337638

Othman, Wael ; Shaheen, Alaa ; Aitladi, Younes et al. / Selective adsorption of H₂ on N-doped ZnO nano-ribbons : First-principle analysis. 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018. Institute of Electrical and Electronics Engineers Inc., 2018. pp. 227-231 (5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018).

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abstract = "Adsorption and gas-sensing properties of ZnO nano-ribbons (ZnO-NRs) in detecting H2 are investigated using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism. Several dopants (e.g., C, N and F) have been tested versus adsorption of H2 molecule and other gas molecules (e.g., N2, O2, H2O, H2S). The results of relaxation show the occurrence of chemisorption to occur only in cases of C- and N-doped samples. Selective chemisorption of H2 and O2 molecules are observed on N-doped ZnO-NRs. The chemisorption of O2 is associated with the breaking of just one π-bond. Whereas, the chemisorption of H2 is associated with a complete dissociation and a formation of donor states in the gap (i.e., it yields n-type doping) and has the ability to enhance the conductivity. These characteristics made N-doped ZnO-NRs suitable for high sensitivity and selectivity towards the detection of H2 gas. Furthermore, the calculated IV-curves have paved the way for estimating the sensitivity and consolidated our results. Since the change of conductance is one of the main outputs of sensors, our findings will be useful in developing ZnO-based devices for hydrogen storage and detection.",

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Othman, W, Shaheen, A, Aitladi, Y, Atatri, S, Abdelhadi, Y, Qeeri, GB & Tit, N 2018, Selective adsorption of H₂ on N-doped ZnO nano-ribbons: First-principle analysis. in 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018. 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018, vol. 2018-January, Institute of Electrical and Electronics Engineers Inc., pp. 227-231, 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018, Al Ain, United Arab Emirates, 26/02/18. https://doi.org/10.1109/ICREGA.2018.8337638

Selective adsorption of H₂ on N-doped ZnO nano-ribbons: First-principle analysis. / Othman, Wael; Shaheen, Alaa; Aitladi, Younes et al.
5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018. Institute of Electrical and Electronics Engineers Inc., 2018. p. 227-231 (5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018; Vol. 2018-January).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

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T2 - 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018

AU - Othman, Wael

AU - Shaheen, Alaa

AU - Aitladi, Younes

AU - Atatri, Sultan

AU - Abdelhadi, Yahya

AU - Qeeri, Golibjon Berdiyorov

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N2 - Adsorption and gas-sensing properties of ZnO nano-ribbons (ZnO-NRs) in detecting H2 are investigated using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism. Several dopants (e.g., C, N and F) have been tested versus adsorption of H2 molecule and other gas molecules (e.g., N2, O2, H2O, H2S). The results of relaxation show the occurrence of chemisorption to occur only in cases of C- and N-doped samples. Selective chemisorption of H2 and O2 molecules are observed on N-doped ZnO-NRs. The chemisorption of O2 is associated with the breaking of just one π-bond. Whereas, the chemisorption of H2 is associated with a complete dissociation and a formation of donor states in the gap (i.e., it yields n-type doping) and has the ability to enhance the conductivity. These characteristics made N-doped ZnO-NRs suitable for high sensitivity and selectivity towards the detection of H2 gas. Furthermore, the calculated IV-curves have paved the way for estimating the sensitivity and consolidated our results. Since the change of conductance is one of the main outputs of sensors, our findings will be useful in developing ZnO-based devices for hydrogen storage and detection.

AB - Adsorption and gas-sensing properties of ZnO nano-ribbons (ZnO-NRs) in detecting H2 are investigated using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism. Several dopants (e.g., C, N and F) have been tested versus adsorption of H2 molecule and other gas molecules (e.g., N2, O2, H2O, H2S). The results of relaxation show the occurrence of chemisorption to occur only in cases of C- and N-doped samples. Selective chemisorption of H2 and O2 molecules are observed on N-doped ZnO-NRs. The chemisorption of O2 is associated with the breaking of just one π-bond. Whereas, the chemisorption of H2 is associated with a complete dissociation and a formation of donor states in the gap (i.e., it yields n-type doping) and has the ability to enhance the conductivity. These characteristics made N-doped ZnO-NRs suitable for high sensitivity and selectivity towards the detection of H2 gas. Furthermore, the calculated IV-curves have paved the way for estimating the sensitivity and consolidated our results. Since the change of conductance is one of the main outputs of sensors, our findings will be useful in developing ZnO-based devices for hydrogen storage and detection.

KW - Chemisorption

KW - Gas storage and detection

KW - Gas-sensing

KW - Green-energy production

KW - Hydrogen production

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Othman W, Shaheen A, Aitladi Y, Atatri S, Abdelhadi Y, Qeeri GB et al. Selective adsorption of H₂ on N-doped ZnO nano-ribbons: First-principle analysis. In 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018. Institute of Electrical and Electronics Engineers Inc. 2018. p. 227-231. (5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018). doi: 10.1109/ICREGA.2018.8337638