{"title":"研究氰基在人字形氮化铝和磷化铝纳米管上的吸附行为:DFT 研究","authors":"Adel Alhowyan, Ahmad J. Obaidullah","doi":"10.1007/s10450-024-00448-9","DOIUrl":null,"url":null,"abstract":"<p>Density functional theory (DFT) calculations were utilized to evaluate the adsorption of cyano radical (<sup>.</sup>C≡N) on H-capped (5, 0), (6, 0), and (8, 0) <i>zigzag</i> aluminum nitride nanotubes (AlNNTs) and the results were compared to the adsorption on a (6, 0) <i>zigzag</i> aluminum phosphide nanotube (AlPNT). The most stable configuration (C-side) involves the attachment of CN to the outer surfaces of pure AlPNT and AlNNT via a covalent bond. The adsorption energy of<sup>.</sup>CN on the (5, 0) AlNNT surface, with a tube diameter of 4.82 Å and length of 16.4 Å, was found to be -253.17 kJ mol<sup>−1</sup> through N-side (IV) and -259.12 kJ mol<sup>−1</sup> through C-side (V), indicating a chemisorption process. The adsorption of<sup>.</sup>CN through the C-side on (5, 0) AlNNT is more stable than through the C-side on (6, 0) and (8, 0) AlNNTs. Natural bond orbital (NBO) revealed that in these configurations, there was a charge about 0.254 (C-side) and 0.357 (N-side) |e| transferred from the (5, 0) AlNNT to the<sup>.</sup>CN as an electron acceptor, demonstrated by a strong orbital hybridization during the adsorption process. The decrease in softness, energy gap, and electrophilicity of<sup>.</sup>CN-adsorbed AlNNT can indicate a shift toward enhanced stability and reduced reactivity. Increasing the diameter and length of AlNNTs leads to significant alterations in the structural and electronic features of the nanotubes, as suggested by our findings. The analysis of the total density of states (DOS) illustrated the interaction between<sup>.</sup>CN and the nanotube surfaces resulted in alterations in the electronic structure of the nanotubes.</p>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":null,"pages":null},"PeriodicalIF":3.0000,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating the adsorption behavior of cyano radical on zigzag aluminum nitride and aluminum phosphide nanotubes: A DFT study\",\"authors\":\"Adel Alhowyan, Ahmad J. Obaidullah\",\"doi\":\"10.1007/s10450-024-00448-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Density functional theory (DFT) calculations were utilized to evaluate the adsorption of cyano radical (<sup>.</sup>C≡N) on H-capped (5, 0), (6, 0), and (8, 0) <i>zigzag</i> aluminum nitride nanotubes (AlNNTs) and the results were compared to the adsorption on a (6, 0) <i>zigzag</i> aluminum phosphide nanotube (AlPNT). The most stable configuration (C-side) involves the attachment of CN to the outer surfaces of pure AlPNT and AlNNT via a covalent bond. The adsorption energy of<sup>.</sup>CN on the (5, 0) AlNNT surface, with a tube diameter of 4.82 Å and length of 16.4 Å, was found to be -253.17 kJ mol<sup>−1</sup> through N-side (IV) and -259.12 kJ mol<sup>−1</sup> through C-side (V), indicating a chemisorption process. The adsorption of<sup>.</sup>CN through the C-side on (5, 0) AlNNT is more stable than through the C-side on (6, 0) and (8, 0) AlNNTs. Natural bond orbital (NBO) revealed that in these configurations, there was a charge about 0.254 (C-side) and 0.357 (N-side) |e| transferred from the (5, 0) AlNNT to the<sup>.</sup>CN as an electron acceptor, demonstrated by a strong orbital hybridization during the adsorption process. The decrease in softness, energy gap, and electrophilicity of<sup>.</sup>CN-adsorbed AlNNT can indicate a shift toward enhanced stability and reduced reactivity. Increasing the diameter and length of AlNNTs leads to significant alterations in the structural and electronic features of the nanotubes, as suggested by our findings. The analysis of the total density of states (DOS) illustrated the interaction between<sup>.</sup>CN and the nanotube surfaces resulted in alterations in the electronic structure of the nanotubes.</p>\",\"PeriodicalId\":458,\"journal\":{\"name\":\"Adsorption\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-04-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Adsorption\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1007/s10450-024-00448-9\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Adsorption","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s10450-024-00448-9","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Investigating the adsorption behavior of cyano radical on zigzag aluminum nitride and aluminum phosphide nanotubes: A DFT study
Density functional theory (DFT) calculations were utilized to evaluate the adsorption of cyano radical (.C≡N) on H-capped (5, 0), (6, 0), and (8, 0) zigzag aluminum nitride nanotubes (AlNNTs) and the results were compared to the adsorption on a (6, 0) zigzag aluminum phosphide nanotube (AlPNT). The most stable configuration (C-side) involves the attachment of CN to the outer surfaces of pure AlPNT and AlNNT via a covalent bond. The adsorption energy of.CN on the (5, 0) AlNNT surface, with a tube diameter of 4.82 Å and length of 16.4 Å, was found to be -253.17 kJ mol−1 through N-side (IV) and -259.12 kJ mol−1 through C-side (V), indicating a chemisorption process. The adsorption of.CN through the C-side on (5, 0) AlNNT is more stable than through the C-side on (6, 0) and (8, 0) AlNNTs. Natural bond orbital (NBO) revealed that in these configurations, there was a charge about 0.254 (C-side) and 0.357 (N-side) |e| transferred from the (5, 0) AlNNT to the.CN as an electron acceptor, demonstrated by a strong orbital hybridization during the adsorption process. The decrease in softness, energy gap, and electrophilicity of.CN-adsorbed AlNNT can indicate a shift toward enhanced stability and reduced reactivity. Increasing the diameter and length of AlNNTs leads to significant alterations in the structural and electronic features of the nanotubes, as suggested by our findings. The analysis of the total density of states (DOS) illustrated the interaction between.CN and the nanotube surfaces resulted in alterations in the electronic structure of the nanotubes.
期刊介绍:
The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news.
Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design.
Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.