دورية أكاديمية
أعرض في EDS

Adsorption effects of acetone and acetonitrile on defected penta-PdSe 2 nanoribbons: a DFT study.

التفاصيل البيبلوغرافية
العنوان: Adsorption effects of acetone and acetonitrile on defected penta-PdSe 2 nanoribbons: a DFT study.
المؤلفون: Tien NT; College of Natural Sciences, Can Tho University 3-2 Road Can Tho City 900000 Vietnam., Dang NH; College of Natural Sciences, Can Tho University 3-2 Road Can Tho City 900000 Vietnam., Bich Thao PT; College of Natural Sciences, Can Tho University 3-2 Road Can Tho City 900000 Vietnam., Vo KD; Division of Applied Physics, Dong Nai Technology University Bien Hoa City Vietnam.; Faculty of Engineering, Dong Nai Technology University Bien Hoa City Vietnam., Hoat DM; Institute of Theoretical and Applied Research, Duy Tan University Ha Noi 100000 Vietnam.; Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam., Nguyen DK; Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam.; Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University Ho Chi Minh City Vietnam khanh.nguyenduy@vlu.edu.vn.
المصدر: RSC advances [RSC Adv] 2024 May 21; Vol. 14 (23), pp. 16445-16458. Date of Electronic Publication: 2024 May 21 (Print Publication: 2024).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101581657 Publication Model: eCollection Cited Medium: Internet ISSN: 2046-2069 (Electronic) Linking ISSN: 20462069 NLM ISO Abbreviation: RSC Adv Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Cambridge [England] : Royal Society of Chemistry, [2011]-
مستخلص: Using DFT calculations, the structural and electronic properties of the ZZ7 p-PdSe 2 nanoribbons (ZZ7) with the four kinds of vacancy defects, including ZZ7-V Pd , ZZ7-V Se , ZZ7-V Pd+Se , and ZZ7-V 2Se are studied, in which their stability, diverse geometries, and altered electronic properties are determined through the formation energies, optimal structural parameters, electronic band structures, and DOSs. Specifically, the formation energies of all studied systems show significant negative values around -3.9 eV, evidencing their good thermal stability. The geometries of four defective structures exhibit different diversification, whereas only the ZZ7-V 2Se structure possesses the highly enhanced feature, identified as the most effective substrate for the acetone and acetonitrile adsorption. On the electronic behaviors, the ZZ7 band structure displays the nonmagnetic metallic characteristics that become the ferromagnetic half-metallic band structures for the ZZ7-V Pd and ZZ7-V Se and the ferromagnetic semi-metallic band structures for the ZZ7-V Pd+Se and ZZ7-V 2Se . For adsorption of the acetone and acetonitrile on the ZZ7-V 2Se structure, the energetic stability, adsorption sites, adsorption distances, charge transfers, and electronic characteristics of the adsorbed systems are determined by the adsorption energies, optimal adsorption sites, adsorption distances, Mulliken populations, and DOSs. The adsorption energies of the acetone- and acetonitrile-adsorbed ZZ7-V 2Se systems display significant values at -1.2 eV and -0.86 eV at the preferable sites of 8 and 11, respectively, indicating their great adsorption ability. The adsorption mechanism of the acetone- and acetonitrile-adsorbed systems belongs to the physisorption owing to absence of chemical bonds, in which the bond lengths of the ZZ7-V 2Se substrate show a very small deviation. Under the acetone and acetonitrile adsorptions, the ferromagnetic semi-metallic DOSs of the ZZ7-V 2Se become the ferromagnetic half-metallic DOSs for the ZZ7-V 2Se -acetone-8 and the ferromagnetic semiconducting DOSs for the ZZ7-V 2Se -acetonitrile-11. Our systematic results can provide a complete understanding of the acetone- and acetonitrile adsorptions on the potential ZZ7-V 2Se structure, which is very useful for nanosensor application.
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(This journal is © The Royal Society of Chemistry.)
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تواريخ الأحداث: Date Created: 20240522 Latest Revision: 20240523
رمز التحديث: 20240523
مُعرف محوري في PubMed: PMC11106654
DOI: 10.1039/d4ra02368d
PMID: 38774611
قاعدة البيانات: MEDLINE
الوصف
تدمد:2046-2069
DOI:10.1039/d4ra02368d