ArticleJournal of molecular modeling2016
Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies.
Article in Journal of molecular modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- TM-Doped BACS omega · 2026Article
- Quantum Chemical Properties of Fluorouracil/XZnChemistryOpen · 2026Article
- Theoretical Study of CO, NO, NOMicromachines · 2024Article
- Role of transition metals in coinage metal nanoclusters for the remediation of toxic dyes in aqueous systems.RSC advances · 2024Review
- CuO-decorated ZnO nanotube-based sensor for detecting CO gas: a first-principles study.Journal of molecular modeling · 2021Article
- Recent Advances in ZnO-Based Carbon Monoxide Sensors: Role of Doping.Sensors (Basel, Switzerland) · 2021Review
- First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified AlNanomaterials (Basel, Switzerland) · 2020Article
- Article
- Enhanced Carbon monoxide-sensing properties of Chromium-doped ZnO nanostructures.Scientific reports · 2019Article
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Abstract
Metal doped ZnO nanomaterials have attracted considerable attention as a chemical sensor for toxic gases. Here, the electronic sensitivity of pristine and Sc-, Ti-, V-, Cr-, Mn-, and Fe-doped Zn12O12 nanoclusters toward CO gas is investigated using density functional theory calculations. It is found that replacing a Zn atom by a Sc or Ti atom does not change the sensitivity of cluster but doping V and Cr atoms significantly increase the sensitivity. Also, Mn, or Fe doping slightly improves the sensitivity. It is predicted that among all, the Cr-doped ZnO cluster may be the most favorable sensor for CO detection because its electrical conductivity considerably changes after the CO adsorption, thereby, generating an electrical signal. The calculated Gibbs free energy change for the adsorption of CO molecule on the Cr-doped cluster is about -51.2 kcal mol(-1) at 298.15 K and 1 atm, and the HOMO-LUMO gap of the adsorbent is changed by about 117.8 %.
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