TY - JOUR
T1 - Catalyst-induced gas-sensing selectivity in ZnO nanoribbons
T2 - Ab-initio investigation at room temperature
AU - Shaheen, Alaa
AU - Othman, Wael
AU - Ali, Muhammad
AU - Tit, Nacir
N1 - Funding Information:
The authors are indebted to thank Drs. F. Awwad and Z.H. Yamani for discussions and the Emirates Center for Energy and Environment Research at UAEU for financial support (Grant #: 31R068 and Grant #: 31R145 ). Alaa Shaheen received her B.Sc. in Physics from the United Arab Emirates at Al-Ain in June 2017 with a distinction Award. Currently, she is an MSc student in Materials Science and Engineering program at the UAE University. She works on simulations of gas sensing. Wael Othman received his B.Sc. in Physics from the United Arab Emirates at Al-Ain in June 2017 with a distinction Award. Currently, he is an MSc student at Masdar Institute of Science and Technology in Abu-Dhabi and works on experimental solid state physics. Muhammad Ali got his PhD in Materials Science and Engineering from Zhejiang University at Hangzhou, China, in June 2017. Thereafter until present, he has been working as a Postdoctoral Fellow at the Physics department in UAE University in the group of Prof. Nacir Tit. His research interest is focused on ab-initio calculations of photonics and gas-sensing properties of 2D systems and semiconducting materials. Nacir Tit is a Professor at the Physics department in UAE University. He received his B.Sc. in Physics from Oran University, Algeria in June 1985. He received M.Sc. in Physics and Ph.D. in Physics from University of Minnesota at Minneapolis, USA, on December 1988 and December 1991, respectively. He currently works on simulations of corrosion, photonic and gas-sensing properties.
Funding Information:
The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: This work has been supported by the research center for energy and environmental science at the UAE University (under grant #: 31R145).
Publisher Copyright:
© 2019
PY - 2020/3/1
Y1 - 2020/3/1
N2 - The functionalization of ZnO nano-ribbons (ZnO-NRs) to yield gas-sensing selectivity is theoretically investigated. Transition metals (e.g., Pt, Pd, Fe, Ag, Au) are used as catalyst adatoms on ZnO-NRs and tested against their propensity to selectivity sense pollutant gases such as: H2, H2S and CO2. The computational method, based on a combination of density-functional theory (DFT) with non-equilibrium Green's function (NEGF) formalism, is used to probe both the adsorption and the transport properties, essential in the study of the gas-sensing response. The results show that both Pt and Pd have poor selectivity toward any gas at room temperature (RT). This is consistent with experimental reports that selectivity can be achieved only at high temperatures (e.g., T ≈ 400 °C in case of Pt catalyst). On the other hand, the selectivity towards H2S can be achieved using either Ag or Au and towards CO2 using Fe, at RT. These latter results are further corroborated with experimental evidence.
AB - The functionalization of ZnO nano-ribbons (ZnO-NRs) to yield gas-sensing selectivity is theoretically investigated. Transition metals (e.g., Pt, Pd, Fe, Ag, Au) are used as catalyst adatoms on ZnO-NRs and tested against their propensity to selectivity sense pollutant gases such as: H2, H2S and CO2. The computational method, based on a combination of density-functional theory (DFT) with non-equilibrium Green's function (NEGF) formalism, is used to probe both the adsorption and the transport properties, essential in the study of the gas-sensing response. The results show that both Pt and Pd have poor selectivity toward any gas at room temperature (RT). This is consistent with experimental reports that selectivity can be achieved only at high temperatures (e.g., T ≈ 400 °C in case of Pt catalyst). On the other hand, the selectivity towards H2S can be achieved using either Ag or Au and towards CO2 using Fe, at RT. These latter results are further corroborated with experimental evidence.
KW - Ab-initio calculations
KW - Chemisorption/physisorption: Adsorbates on surfaces
KW - Gas-sensing, semiconducting transition-metal oxides
KW - Surface structure, reactivity and catalysis
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U2 - 10.1016/j.apsusc.2019.144602
DO - 10.1016/j.apsusc.2019.144602
M3 - Article
AN - SCOPUS:85075459667
SN - 0169-4332
VL - 505
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 144602
ER -