Studying the mechanism of hydrogen production through the HO radical capture reaction of the anion BH4−

IF 5.5 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers Pub Date : 2025-02-03 DOI:10.1016/j.jtice.2025.105993

Trinh Le Huyen, Pham Cam Nam

{"title":"Studying the mechanism of hydrogen production through the HO radical capture reaction of the anion BH4−","authors":"Trinh Le Huyen, Pham Cam Nam","doi":"10.1016/j.jtice.2025.105993","DOIUrl":null,"url":null,"abstract":"<div><h3>Background</h3><div>The tetrahydroborate anion (<span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span>) in the T<sub>d</sub> symmetry group is recognized as a prominent hydrogen carrier, participating in diverse reactions for hydrogen gas production. This study aims to evaluate the hydrogen-generating mechanism and kinetics of the <span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span> + HO<sup>•</sup> reactions using Density Functional Theory (DFT) analysis.</div></div><div><h3>Methods</h3><div>By employing the M06-2X/6-311++G(d,p) method, optimized structures and electronic properties of <span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span>, as well as potential intermediates and transition states in the reaction, were investigated. Additionally, the solvent effect on the reaction mechanism was taken into account through the utilization of solvation model density (SMD). The rate constants were calculated within the framework of Transition State Theory (TST).</div></div><div><h3>Significant Findings</h3><div>This research elucidates the complex processes involved in hydrogen generation from the interaction between <span><math><msubsup><mtext>BH</mtext><mn>4</mn><mo>−</mo></msubsup></math></span> and HO<sup>•</sup>, providing insights valuable for various applications in biotechnology and hydrogen energy technologies</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 105993"},"PeriodicalIF":5.5000,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Taiwan Institute of Chemical Engineers","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1876107025000446","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Background

The tetrahydroborate anion (

{BH}_{4}^{-}

) in the T_d symmetry group is recognized as a prominent hydrogen carrier, participating in diverse reactions for hydrogen gas production. This study aims to evaluate the hydrogen-generating mechanism and kinetics of the

{BH}_{4}^{-}

+ HO^• reactions using Density Functional Theory (DFT) analysis.

Methods

By employing the M06-2X/6-311++G(d,p) method, optimized structures and electronic properties of

{BH}_{4}^{-}

, as well as potential intermediates and transition states in the reaction, were investigated. Additionally, the solvent effect on the reaction mechanism was taken into account through the utilization of solvation model density (SMD). The rate constants were calculated within the framework of Transition State Theory (TST).

Significant Findings

This research elucidates the complex processes involved in hydrogen generation from the interaction between

{BH}_{4}^{-}

and HO^•, providing insights valuable for various applications in biotechnology and hydrogen energy technologies

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of the Taiwan Institute of Chemical Engineers 工程技术-工程：化工

CiteScore

9.10

自引率

14.00%

发文量

362

审稿时长

35 days

期刊介绍： Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.