Computational modeling of CH 4 and CO 2 adsorption on monolayer graphenylene: Implications for optoelectronic properties and hydrogen production
文献类型：期刊论文
| 作者 | Aligayev, A.3,4,5; Dominguez-Gutierrez, F. J.5,6; Chourashiya, M.1,2,5; Papanikolaou, S.5; Huang, Qing3,4
|
| 刊名 | DIAMOND AND RELATED MATERIALS
 |
| 出版日期 | 2024-08-01 |
| 卷号 | 147 |
| 关键词 | Graphene Electron transport Conductance GPNL Irradiation Physisorption |
| ISSN号 | 0925-9635 |
| DOI | 10.1016/j.diamond.2024.111336 |
| 通讯作者 | Dominguez-Gutierrez, F. J.(javier.dominguez@ncbj.gov.pl) |
| 英文摘要 | Graphenylene (GP) is a two-dimensional carbon allotrope with a hexagonal lattice structure containing periodic pores. The unique arrangement of GP offers potential applications in electronics, optoelectronics, energy storage, and gas separation. Specifically, its advantageous electronic and optical properties, make it a promising candidate for hydrogen production and advanced electronic devices. In this study, we employ a computational chemistry-based modeling approach to investigate the adsorption mechanisms of CH4 and CO2 on monolayer GP, with a specific focus on their effects on optical adsorption and electrical transport properties at room temperature. To simulate the adsorption dynamics as closely as possible to experimental conditions, we utilize the self-consistent charge tight-binding density functional theory (SCC-DFTB). Through semi-classical molecular dynamics (MD) simulations, we observe the formation of H2 molecules from the dissociation of CH4 and the formation of CO + O species from carbon dioxide molecules. This provides insights into the adsorption and dispersion mechanisms of CH4 and CO2 on GP. Furthermore, we explore the impact of molecular adsorption on optical absorption properties. Our results demonstrate that CH4 and CH2 affects drastically the optical adsorption of GP, while CO2 does not significantly affect the optical properties of the two-dimensional material. To analyze electron transport, we employ the open-boundary non-equilibrium Green's function method. By studying the conductivity of GP and graphene under voltage bias up to 300 mV, we gain valuable insights into the electrical transport properties of GP under optical absorption conditions. The findings from our computational modeling approach might contribute to a deeper understanding of the potential applications of GP in hydrogen production and advanced electronic devices. |
| WOS关键词 | INORGANIC GRAPHENYLENE ; ELECTRONIC TRANSPORT ; CARBON ; PURIFICATION ; NANORIBBONS ; SEPARATION ; STABILITY ; MEMBRANE ; PLANAR ; FILM |
| 资助项目 | European Union[857470] ; European Regional Development Fund via the Foundation for Polish Science International Research Agenda PLUS program[MAB PLUS/2018/8] ; Interdisciplinary Centre for Mathematical and Computational Modeling (ICM) University of Warsaw under computational allocation[g91-1427] ; CIS High Performance Cluster at the National Centre for Nuclear Research in Poland |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001263873800001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | European Union ; European Regional Development Fund via the Foundation for Polish Science International Research Agenda PLUS program ; Interdisciplinary Centre for Mathematical and Computational Modeling (ICM) University of Warsaw under computational allocation ; CIS High Performance Cluster at the National Centre for Nuclear Research in Poland |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/136947]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Dominguez-Gutierrez, F. J. |
| 作者单位 | 1.Guangdong Technion Israel Inst Technol, Shantou 515063, Peoples R China 2.Technion, Israel Inst Technol, IL-32000 Haifa, Israel 3.Chinese Acad Sci, Hefei Inst Phys Sci, Key Lab High Magnet Field & Iron Beam Phys Biol, Hefei 230031, Peoples R China 4.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China 5.Natl Ctr Nucl Res, NOMATEN Ctr Excellence, ul A Soltana 7, PL-05400 Otwock, Poland 6.SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA |
| 推荐引用方式 GB/T 7714 | Aligayev, A.,Dominguez-Gutierrez, F. J.,Chourashiya, M.,et al. Computational modeling of CH 4 and CO 2 adsorption on monolayer graphenylene: Implications for optoelectronic properties and hydrogen production[J]. DIAMOND AND RELATED MATERIALS,2024,147. |
| APA | Aligayev, A.,Dominguez-Gutierrez, F. J.,Chourashiya, M.,Papanikolaou, S.,&Huang, Qing.(2024).Computational modeling of CH 4 and CO 2 adsorption on monolayer graphenylene: Implications for optoelectronic properties and hydrogen production.DIAMOND AND RELATED MATERIALS,147. |
| MLA | Aligayev, A.,et al."Computational modeling of CH 4 and CO 2 adsorption on monolayer graphenylene: Implications for optoelectronic properties and hydrogen production".DIAMOND AND RELATED MATERIALS 147(2024). |
入库方式： OAI收割
来源：合肥物质科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。