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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

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 languageEnglish
Title of host publication5th International Conference on Renewable Energy
Subtitle of host publicationGeneration and Application, ICREGA 2018
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages227-231
Number of pages5
ISBN (Electronic)9781538622513
DOIs
Publication statusPublished - Apr 12 2018
Event5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018 - Al Ain, United Arab Emirates
Duration: Feb 26 2018Feb 28 2018

Publication series

Name5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018
Volume2018-January

Other

Other5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018
Country/TerritoryUnited Arab Emirates
CityAl Ain
Period2/26/182/28/18

Keywords

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

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Renewable Energy, Sustainability and the Environment

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