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关于纳米锥、纳米管（4,0）、纳米片和富勒烯C作为镁离子电池阳极的密度泛函理论研究。

A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C as anodes in Mg-ion batteries.

作者信息

Vessally Esmail, Alkorta Ibon, Ahmadi Sheida, Mohammadi Robab, Hosseinian Akram

机构信息

Department of Chemistry, Payame Noor University Tehran Iran

Instituto de Química Medica (CSIC) Juan de la Cierva, 3 Madrid 28006 Spain

出版信息

RSC Adv. 2019 Jan 8;9(2):853-862. doi: 10.1039/c8ra06031b. eCollection 2019 Jan 2.

DOI:10.1039/c8ra06031b
PMID:35517631
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9059540/
Abstract

In this article, we studied the interactions between Mg atom and Mg ion and four nanostructures, including a nanocone, nanotube (4,0), nanosheet, and C nanocage, to obtain the cell voltages () for Mg-ion batteries (MIBs). Total energy, geometry optimization, frontier molecular orbital (FMO) and density of states (DOS) analyses have been performed using the ωB97XD level of theory and the 6-31G(d) basis set. The DFT calculations clarified that the changes in energy adsorption between Mg ion and the nanostructures, , are in the order tube > cone > sheet > cage. However, for the nanocone is the highest. The changes in of the MIBs are in the order cone > tube > sheet > cage. This study theoretically considers the possibilities of Mg as an anode in batteries due to its high values.

摘要

在本文中，我们研究了镁原子、镁离子与四种纳米结构（包括纳米锥、纳米管（4,0）、纳米片和碳纳米笼）之间的相互作用，以获得镁离子电池（MIBs）的电池电压（）。使用ωB97XD理论水平和6-31G(d)基组进行了总能量、几何优化、前沿分子轨道（FMO）和态密度（DOS）分析。DFT计算表明，镁离子与纳米结构之间的能量吸附变化，，顺序为管>锥>片>笼。然而，纳米锥的最高。MIBs的变化顺序为锥>管>片>笼。由于镁的高值，本研究从理论上考虑了镁作为电池负极的可能性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/7eeaa5fe49d8/c8ra06031b-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/49fcc8d41eb2/c8ra06031b-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/58b7b81e3f26/c8ra06031b-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/fd6922991d22/c8ra06031b-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/8f77b3221003/c8ra06031b-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/39fad0944640/c8ra06031b-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/69b54fa23265/c8ra06031b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/037df9eb7f35/c8ra06031b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/45a580264e98/c8ra06031b-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/5594b72fcae5/c8ra06031b-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/7eeaa5fe49d8/c8ra06031b-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/49fcc8d41eb2/c8ra06031b-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/58b7b81e3f26/c8ra06031b-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/fd6922991d22/c8ra06031b-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/8f77b3221003/c8ra06031b-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/39fad0944640/c8ra06031b-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/69b54fa23265/c8ra06031b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/037df9eb7f35/c8ra06031b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/45a580264e98/c8ra06031b-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/5594b72fcae5/c8ra06031b-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6b27/9059540/7eeaa5fe49d8/c8ra06031b-f10.jpg

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本文引用的文献

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