A database for ethane dehydrogenation over heteroatom-doped graphene-supported single-atom catalysts

Q3 Energy

燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI:10.1016/S1872-5813(26)60688-3

Yajie CAO, Baojun WANG, Riguang ZHANG

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引用次数: 0

Abstract

Single-atom catalysts (SACs) have shown great promise for ethane dehydrogenation (EDH), owing mainly to their near-100% atomic utilization, precisely tunable active sites, and superior catalytic performance. Studies reveal that the nature of active metals, the properties of support and the coordination environments are critical factors affecting EDH performance. Among various supports, graphene has emerged as an ideal support material due to its excellent thermal stability and flexible, tunable coordination structure. While previous research has explored the effects of different active metals and coordination environments, a systematic understanding of their underlying principles is still lacking due to fragmented data. To bridge this gap, this work constructed a systematic, comprehensive database of heteroatom-doped graphene-supported SACs, covering five representative metal single atoms and 51 distinct coordination environments grouped into six major categories. Through high-throughput calculations, multi-dimensional data were systematically obtained, including elementary reaction energies, vibrational frequencies, density of states and Bader charges. A rigorous quality control system was implemented at both the parameter-setting and computational result levels. The database also provides complete raw calculation files, offering reliable data support for in-depth analysis of the catalytic performance, structure-performance relationship and reaction mechanisms of heteroatom-doped graphene-supported SACs in EDH.

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杂原子掺杂石墨烯负载单原子催化剂乙烷脱氢数据库

单原子催化剂（SACs）由于其接近100%的原子利用率、精确可调的活性位点和优异的催化性能，在乙烷脱氢（EDH）中显示出巨大的前景。研究表明，活性金属的性质、载体的性质和配位环境是影响EDH性能的关键因素。在各种支撑材料中，石墨烯因其优异的热稳定性和灵活可调的配位结构而成为理想的支撑材料。虽然以前的研究已经探索了不同活性金属和配位环境的影响，但由于数据碎片化，仍然缺乏对其潜在原理的系统理解。为了弥补这一空白，本工作构建了一个系统的、全面的杂原子掺杂石墨烯支撑sac数据库，涵盖了5个代表性的金属单原子和51个不同的配位环境，分为6大类。通过高通量计算，系统地获得了多维数据，包括基本反应能、振动频率、态密度和贝德电荷。在参数设置和计算结果水平上都实施了严格的质量控制系统。数据库还提供了完整的原始计算文件，为深入分析杂原子掺杂石墨烯负载SACs在EDH中的催化性能、构效关系和反应机理提供了可靠的数据支持。下载：下载高分辨率图片（171KB）下载：下载全尺寸图片

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来源期刊

燃料化学学报 Chemical Engineering-Chemical Engineering (all)

CiteScore

2.80

自引率

0.00%

发文量

5825

期刊介绍： Journal of Fuel Chemistry and Technology (Ranliao Huaxue Xuebao) is a Chinese Academy of Sciences(CAS) journal started in 1956, sponsored by the Chinese Chemical Society and the Institute of Coal Chemistry, Chinese Academy of Sciences(CAS). The journal is published bimonthly by Science Press in China and widely distributed in about 20 countries. Journal of Fuel Chemistry and Technology publishes reports of both basic and applied research in the chemistry and chemical engineering of many energy sources, including that involved in the nature, processing and utilization of coal, petroleum, oil shale, natural gas, biomass and synfuels, as well as related subjects of increasing interest such as C1 chemistry, pollutions control and new catalytic materials. Types of publications include original research articles, short communications, research notes and reviews. Both domestic and international contributors are welcome. Manuscripts written in Chinese or English will be accepted. Additional English titles, abstracts and key words should be included in Chinese manuscripts. All manuscripts are subject to critical review by the editorial committee, which is composed of about 10 foreign and 50 Chinese experts in fuel science. Journal of Fuel Chemistry and Technology has been a source of primary research work in fuel chemistry as a Chinese core scientific periodical.