[Case Study] Investigation of Graphene Materials for Li-S Batteries

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『Materials Studio』

last updated：Jul 30, 2021

"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.

By using nitrogen and metal-doped graphene for the cathode, we analyze the adsorption energy on the metal part with respect to lithium polysulfide intermediates. ◎ Calculation Model Using the DMol3 module in the 'Materials Studio' quantum mechanics calculations - The adsorption energy was determined by performing energy calculations on the structure. - Similar calculations were conducted for various polysulfides and patterns of metal atoms on graphene, allowing for comparisons of the relationship between the number of sulfur atoms in polysulfides and the adsorption energy. ◎ Discussion of the Obtained Physical Property Values - Various PDOS and energy values for Li2Sn/AM were presented. - It was observed that when Cr, Fe, Mn, and Cu were used among the metals investigated, there is a strong interaction between polysulfides and Co-N4/graphene, and that this interaction strengthens as the chain length of the polysulfides decreases. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily *For more details, please feel free to contact us.

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【Tools】 ■ Quantum Mechanics Simulation Tool ■ Classical Simulation Tool ■ Mesoscale Simulation Tool ■ Statistical Tool ■ Analysis/Crystallization Tool 【Examples】・ Crystal Growth ・ Behavior of Atoms on Crystal Surfaces ・ Crystal Analysis ・ Calculation of Physical Properties ・ Sputtering Simulation ・ Improvement of Lubricant Performance ・ Catalysts ・ Tribochemical (Lubrication) Reactions 　　　etc. 【Product Features】 ■ Compatible with various types of materials ■ All operations, including crystal structure creation, calculation condition settings, and display of calculation results, can be performed on a single GUI screen *For more details, please feel free to contact us. Wavefront Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp URL: http://www.wavefront.co.jp/

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For more details, please feel free to contact us. Contact: sales@wavefront.co.jp 〒220-6112 12th Floor, Queens Tower B, 2-3-3 Minatomirai, Nishi-ku, Yokohama, Kanagawa TEL: 045-682-7070 URL: https://www.wavefront.co.jp/

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Materials Studio provides a graphical user environment called Materials Studio Visualizer, which can be used to create, manipulate, and display models of molecules, crystals, surfaces, polymers, and mesoscale structures.
Multiscale Simulation of Materials 'Materials Studio' is a comprehensive modeling/simulation platform equipped with: - Quantum mechanics (Density Functional Theory) - Classical mechanics (Molecular Dynamics Calculations) - Mesoscale (Dissipative Particle Dynamics Calculations, etc.) along with statistical, analytical, and crystallization tools.
In this paper, we analyze the behavior of water molecules adsorbed on the V2O5(1 0 0) surface using Materials Studio.
◎Calculation Models and Methods We are using the CASTEP module in 'Materials Studio', which can handle a wide range of computational targets in quantum mechanical calculations. - Vanadium pentoxide (V2O5) is used as the adsorbate, and water is applied as the adsorbed substance. - Adsorption simulations are conducted in three directions to compare reaction pathways. - Each reaction pathway can be derived through transition state exploration using the LST/QST method.
◎Discussion of the Required Physical Property Values - Comparing the results, the reaction energy barrier on the (0 0 1) surface is the highest, and the stability after adsorption is also the greatest, indicating that water molecules adsorbed on this surface are thermodynamically difficult to dissociate. - Focusing on the other two surfaces, it can be observed that the V-O bond distance becomes very close when water molecules adsorb onto the V2O5 surface. - Such a change in distance suggests that the V2O5 catalyst can take up oxygen atoms from water molecules, and this phenomenon is known to be consistent with experimental results.