Proton permeation and selective separation of hydrogen isotopes through fullerene nanocages (X12Y12): A DFT insights

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-05 DOI:10.1016/j.comptc.2024.114910

Misbah Asif , Imene Bayach , Nadeem S. Sheikh , Khurshid Ayub

{"title":"Proton permeation and selective separation of hydrogen isotopes through fullerene nanocages (X12Y12): A DFT insights","authors":"Misbah Asif , Imene Bayach , Nadeem S. Sheikh , Khurshid Ayub","doi":"10.1016/j.comptc.2024.114910","DOIUrl":null,"url":null,"abstract":"<div><div>To resolve the problem of mobile electrolytes for the permeation of hydrogen isotopes in fuel cells, we have studied herein heteronuclear fullerene nanocages (Al12N12, Al12P12, B12N12, and B12P12) for the separation and permeation of hydrogen isotopes. The separation and permeation of fullerene nanocages for hydrogen isotopes are studied at ωB97XD functional of DFT along with 6–31g (d,p) pople basis set. Zero-point energy (ZPE) is calculated for Protium (H+) and its heavier isotopes including deuterium (D+) and tritium (T+). The Arrhenius equation is employed to calculate the selectivity of protium to deuterium (H+/D+) and deuterium to tritium (H+/T+) isotopes. The selectivity is calculated by using the zero-point energy difference (ZPE) of protium (H+) to its heavier isotopes. The proposed fullerene nanocages estimated better selectivity for proton isotopes. The phosphide-based nanocages (Al12P12, B12P12) provide superior selectivity values of H+/D+ and H+/T+ compared to nitrogen-based nanocages (Al12N12, B12N12). This study provides insights into separation pathways for proton isotopes through nanocages for many industrial applications in the energy sector.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114910"},"PeriodicalIF":3.0000,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004493","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

To resolve the problem of mobile electrolytes for the permeation of hydrogen isotopes in fuel cells, we have studied herein heteronuclear fullerene nanocages (Al₁₂N₁₂, Al₁₂P₁₂, B₁₂N₁₂, and B₁₂P₁₂) for the separation and permeation of hydrogen isotopes. The separation and permeation of fullerene nanocages for hydrogen isotopes are studied at ωB97XD functional of DFT along with 6–31g (d,p) pople basis set. Zero-point energy (ZPE) is calculated for Protium (H⁺) and its heavier isotopes including deuterium (D⁺) and tritium (T⁺). The Arrhenius equation is employed to calculate the selectivity of protium to deuterium (H⁺/D⁺) and deuterium to tritium (H⁺/T⁺) isotopes. The selectivity is calculated by using the zero-point energy difference (ZPE) of protium (H⁺) to its heavier isotopes. The proposed fullerene nanocages estimated better selectivity for proton isotopes. The phosphide-based nanocages (Al₁₂P₁₂, B₁₂P₁₂) provide superior selectivity values of H⁺/D⁺ and H⁺/T⁺ compared to nitrogen-based nanocages (Al₁₂N₁₂, B₁₂N₁₂). This study provides insights into separation pathways for proton isotopes through nanocages for many industrial applications in the energy sector.

Abstract Image

查看原文本刊更多论文

质子通过富勒烯纳米笼 (X12Y12) 的渗透和氢同位素的选择性分离：DFT 见解

为了解决燃料电池中氢同位素渗透的移动电解质问题，我们研究了异核富勒烯纳米笼（Al12N12、Al12P12、B12N12 和 B12P12）对氢同位素的分离和渗透作用。利用 DFT 的 ωB97XD 函数和 6-31g (d,p) 波普基集研究了富勒烯纳米笼对氢同位素的分离和渗透。计算了氕（H+）及其较重同位素（包括氘（D+）和氚（T+））的零点能（ZPE）。阿伦尼乌斯方程用于计算氕对氘 (H+/D+) 和氘对氚 (H+/T+) 同位素的选择性。选择性是通过氕（H+）与其较重同位素的零点能差（ZPE）计算得出的。据估计，拟议的富勒烯纳米笼对质子同位素具有更好的选择性。与氮基纳米笼（Al12N12、B12N12）相比，磷基纳米笼（Al12P12、B12P12）的 H+/D+ 和 H+/T+ 选择性更高。这项研究为质子同位素通过纳米笼进行分离的途径提供了见解，可用于能源领域的许多工业应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.