TY - GEN
T1 - Selective adsorption of H2 on N-doped ZnO nano-ribbons
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
AU - Tit, Nacir
N1 - Funding Information:
ACKNOWLEDGMENT The authors acknowledge financial support received from UAEU research funds (Grants no. 31R068 and 31S057).
Publisher Copyright:
© 2018 IEEE.
PY - 2018/4/12
Y1 - 2018/4/12
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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U2 - 10.1109/ICREGA.2018.8337638
DO - 10.1109/ICREGA.2018.8337638
M3 - Conference contribution
AN - SCOPUS:85050472824
T3 - 5th International Conference on Renewable Energy: Generation and Application, ICREGA 2018
SP - 227
EP - 231
BT - 5th International Conference on Renewable Energy
PB - Institute of Electrical and Electronics Engineers Inc.
Y2 - 26 February 2018 through 28 February 2018
ER -