预测一类新的金刚石支撑过渡金属单原子析氢催化剂

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-05-06 DOI:10.1039/d5cp00870k

Sheng Qin, Ke Ding, Kaiye Zheng, Bifa Ji, Yongping Zheng, Yongbing Tang

{"title":"预测一类新的金刚石支撑过渡金属单原子析氢催化剂","authors":"Sheng Qin, Ke Ding, Kaiye Zheng, Bifa Ji, Yongping Zheng, Yongbing Tang","doi":"10.1039/d5cp00870k","DOIUrl":null,"url":null,"abstract":"Carbon materials containing sp2 C have been widely discussed as single-atom catalyst supports while diamond with pure sp3 C has not been studied as supports yet. Here we performed density functional theory (DFT) calculations to screen a group of diamond-supported transition-metal single-atom catalysts for the hydrogen evolution reaction (HER). We modelled metals supported on a pristine surface and in single-vacancy and double-vacancy forms of diamond (111) and discussed their stability. Cr and Co in the single-vacancy form, as well as Sc, Ti, Cr, Mn, Fe, and Co in the double-vacancy form were predicted to have relatively high HER activity levels.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"47 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution\",\"authors\":\"Sheng Qin, Ke Ding, Kaiye Zheng, Bifa Ji, Yongping Zheng, Yongbing Tang\",\"doi\":\"10.1039/d5cp00870k\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Carbon materials containing sp2 C have been widely discussed as single-atom catalyst supports while diamond with pure sp3 C has not been studied as supports yet. Here we performed density functional theory (DFT) calculations to screen a group of diamond-supported transition-metal single-atom catalysts for the hydrogen evolution reaction (HER). We modelled metals supported on a pristine surface and in single-vacancy and double-vacancy forms of diamond (111) and discussed their stability. Cr and Co in the single-vacancy form, as well as Sc, Ti, Cr, Mn, Fe, and Co in the double-vacancy form were predicted to have relatively high HER activity levels.\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":\"47 1\",\"pages\":\"\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-05-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d5cp00870k\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d5cp00870k","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

摘要

含sp2 - C的碳材料作为单原子催化剂载体已被广泛讨论，而含纯sp3 - C的金刚石作为载体尚未被研究。本文采用密度泛函理论（DFT）计算筛选了一组用于析氢反应（HER）的金刚石负载过渡金属单原子催化剂。我们模拟了支撑在原始表面上的金属以及单空位和双空位形式的金刚石（111），并讨论了它们的稳定性。单空位形式的Cr和Co以及双空位形式的Sc、Ti、Cr、Mn、Fe和Co预计具有相对较高的HER活性水平。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution

查看原文本刊更多论文

Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution

Carbon materials containing sp² C have been widely discussed as single-atom catalyst supports while diamond with pure sp³ C has not been studied as supports yet. Here we performed density functional theory (DFT) calculations to screen a group of diamond-supported transition-metal single-atom catalysts for the hydrogen evolution reaction (HER). We modelled metals supported on a pristine surface and in single-vacancy and double-vacancy forms of diamond (111) and discussed their stability. Cr and Co in the single-vacancy form, as well as Sc, Ti, Cr, Mn, Fe, and Co in the double-vacancy form were predicted to have relatively high HER activity levels.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.