{"title":"钼装饰石墨烯、还原石墨烯和还原氧化石墨烯的结构和电子特性:DFT 计算","authors":"Nazanin Mohseninia, Hamid Rezagholipour Dizaji, Nafiseh Memarian, Hossein Hajiabadi","doi":"10.1107/S1600576724002061","DOIUrl":null,"url":null,"abstract":"<p>The structural and electronic properties of pure graphene, graphene with a vacancy, graphene with two vacancies and molybdenum-doped graphene were investigated. In addition, the adsorption of Mo atoms on graphene (G), reduced graphene (rG) and reduced graphene oxide (rGO) was examined. The possible energies of different active adsorption sites of nanostructured Mo-decorated G, rG and rGO have been calculated using density functional theory (DFT). Mo atoms are predicted to create bonds with six C atoms in G, three C atoms in rG, and both C and O atoms in rGO sheets after geometry optimizations. The study focused on changing the electronic structure of G, including opening the zero band gap and controlling the band structure, which was done by creating defects and adding impurities. The present study revealed a significant correlation between the adsorption of the Mo atom and the characteristics exhibited by frontier orbitals. The results indicated that the adsorption characteristics of Mo atoms in pure G, rG and rGO are different, despite chemisorption being the common mechanism. Specifically, Mo-decorated rG exhibited higher adsorption energy, while Mo-decorated G demonstrated a lower adsorption energy. According to these findings, it is reasonable to anticipate that Mo-decorated rG could be applied as a novel adsorbent for the removal of pollutants.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2000,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation\",\"authors\":\"Nazanin Mohseninia, Hamid Rezagholipour Dizaji, Nafiseh Memarian, Hossein Hajiabadi\",\"doi\":\"10.1107/S1600576724002061\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The structural and electronic properties of pure graphene, graphene with a vacancy, graphene with two vacancies and molybdenum-doped graphene were investigated. In addition, the adsorption of Mo atoms on graphene (G), reduced graphene (rG) and reduced graphene oxide (rGO) was examined. The possible energies of different active adsorption sites of nanostructured Mo-decorated G, rG and rGO have been calculated using density functional theory (DFT). Mo atoms are predicted to create bonds with six C atoms in G, three C atoms in rG, and both C and O atoms in rGO sheets after geometry optimizations. The study focused on changing the electronic structure of G, including opening the zero band gap and controlling the band structure, which was done by creating defects and adding impurities. The present study revealed a significant correlation between the adsorption of the Mo atom and the characteristics exhibited by frontier orbitals. The results indicated that the adsorption characteristics of Mo atoms in pure G, rG and rGO are different, despite chemisorption being the common mechanism. Specifically, Mo-decorated rG exhibited higher adsorption energy, while Mo-decorated G demonstrated a lower adsorption energy. According to these findings, it is reasonable to anticipate that Mo-decorated rG could be applied as a novel adsorbent for the removal of pollutants.</p>\",\"PeriodicalId\":48737,\"journal\":{\"name\":\"Journal of Applied Crystallography\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.2000,\"publicationDate\":\"2024-05-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Crystallography\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1107/S1600576724002061\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1107/S1600576724002061","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
研究了纯石墨烯、有一个空位的石墨烯、有两个空位的石墨烯和掺钼石墨烯的结构和电子特性。此外,还研究了钼原子在石墨烯(G)、还原石墨烯(rG)和还原氧化石墨烯(rGO)上的吸附情况。利用密度泛函理论(DFT)计算了纳米结构钼装饰石墨烯、还原石墨烯和还原氧化石墨烯不同活性吸附位点的可能能量。经过几何优化后,预测钼原子在 G 中能与六个 C 原子成键,在 rG 中能与三个 C 原子成键,在 rGO 片层中能与 C 原子和 O 原子成键。研究的重点是改变 G 的电子结构,包括打开零带隙和控制带状结构,具体做法是制造缺陷和添加杂质。本研究揭示了 Mo 原子的吸附与前沿轨道所表现出的特征之间的显著相关性。结果表明,尽管化学吸附是共同的机制,但纯 G、rG 和 rGO 中 Mo 原子的吸附特性是不同的。具体来说,Mo 装饰的 rG 表现出更高的吸附能,而 Mo 装饰的 G 表现出更低的吸附能。根据这些研究结果,我们有理由相信,Mo 装饰的 rG 可以作为一种新型吸附剂用于去除污染物。
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation
The structural and electronic properties of pure graphene, graphene with a vacancy, graphene with two vacancies and molybdenum-doped graphene were investigated. In addition, the adsorption of Mo atoms on graphene (G), reduced graphene (rG) and reduced graphene oxide (rGO) was examined. The possible energies of different active adsorption sites of nanostructured Mo-decorated G, rG and rGO have been calculated using density functional theory (DFT). Mo atoms are predicted to create bonds with six C atoms in G, three C atoms in rG, and both C and O atoms in rGO sheets after geometry optimizations. The study focused on changing the electronic structure of G, including opening the zero band gap and controlling the band structure, which was done by creating defects and adding impurities. The present study revealed a significant correlation between the adsorption of the Mo atom and the characteristics exhibited by frontier orbitals. The results indicated that the adsorption characteristics of Mo atoms in pure G, rG and rGO are different, despite chemisorption being the common mechanism. Specifically, Mo-decorated rG exhibited higher adsorption energy, while Mo-decorated G demonstrated a lower adsorption energy. According to these findings, it is reasonable to anticipate that Mo-decorated rG could be applied as a novel adsorbent for the removal of pollutants.
期刊介绍:
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.