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Identifying the Activity Origin of a Cobalt Single-Atom Catalyst for Hydrogen Evolution Using Supervised Learning

机译：使用监督学习鉴定用于氢演化的钴单原子催化剂的活性起源

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摘要

Single-atom catalysts (SACs) have become the forefront of energy conversion studies, but unfortunately, the origin of their activity and the interpretation of the synchrotron spectrograms of these materials remain ambiguous. Here, systematic density functional theory computations reveal that the edge sites-zigzag and armchair-are responsible for the activity of the graphene-based Co (cobalt) SACs toward hydrogen evolution reaction (HER). Then, edge-rich (E)-Co single atoms (SAs) were rationally synthesized guided by theoretical results. Supervised learning techniques are applied to interpret the measured synchrotron spectrum of E-Co SAs. The obtained local environments of Co SAs, 65.49% of Co-4N-plane, 13.64% in Co-2N-armchair, and 20.86% in Co-2N-zigzag, are consistent with Athena fitting. Remarkably, E-Co SAs show even better HER electrocatalytic performance than commercial Pt/C at high current density. Using the joint effort of theoretical modeling, thorough characterization of the catalysts aided by supervised learning, and catalytic performance evaluations, this study not only uncovers the activity origin of Co SACs for HER but also lays the cornerstone for the rational design and structural analysis of nanocatalysts.
机译：单原子催化剂（SACS）已成为能量转换研究的最前沿，但不幸的是，它们的活动起源和这些材料的同步频谱的解释仍然模糊不清。这里，系统密度泛函的理论计算揭示了边缘位点 - 曲线和扶手椅 - 负责石墨烯的CO（钴）囊对氢进化反应（她）的活性。然后，以理论结果为指导的边缘丰富的（E）-CO单个原子（SAS）合理地合成。应用监督学习技术解释E-Co SAS的测量同步频谱。在Co-2n-Armchair中获得的CO SAS的局部环境，65.49％，13.64％，CO-2N-Zigagag的20.86％，与雅典娜配件一致。值得注意的是，E-Co SAS在高电流密度下表现出比商业PT / C更好的电催化性能。利用理论建模的联合努力，通过监督学习辅助催化剂的彻底表征，以及催化性能评估，这项研究不仅揭示了对她的CO SACS的活动来源，而且还为纳米催化剂的合理设计和结构分析奠定了基石。

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  • 来源
    《Advanced Functional Materials》 |2021年第18期|2100547.1-2100547.9|共9页
  • 作者

    Liu Xinghui; Zheng Lirong; Han Chenxu; Zong Hongxiang; Yang Guang; Lin Shiru; Kumar Ashwani; Jadhav Amol R.; Tran Ngoc Quang; Hwang Yosep; Lee Jinsun; Vasimalla Suresh; Chen Zhongfang; Kim Seong-Gon; Lee Hyoyoung;

  • 作者单位

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea|Sungkyunkwan Univ SKKU Dept Chem 2066 Seoburo Suwon 16419 South Korea;

    Chinese Acad Sci Inst High Energy Phys Beijing Synchrotron Radiat Facil Beijing 100049 Peoples R China;

    Xi An Jiao Tong Univ State Key Lab Mech Behav Mat Xian 710049 Peoples R China;

    Xi An Jiao Tong Univ State Key Lab Mech Behav Mat Xian 710049 Peoples R China;

    Sungkyunkwan Univ SKKU Dept Comp Sci & Engn 2066 Seoburo Suwon 16419 South Korea;

    Univ Puerto Rico Dept Chem San Juan PR 00931 USA;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea|Sungkyunkwan Univ SKKU Dept Chem 2066 Seoburo Suwon 16419 South Korea;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea|Sungkyunkwan Univ SKKU Dept Chem 2066 Seoburo Suwon 16419 South Korea;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea;

    Univ Puerto Rico Dept Chem San Juan PR 00931 USA;

    Mississippi State Univ Dept Phys & Astron Mississippi State MS 39762 USA;

    Inst Basic Sci IBS Ctr Integrated Nanostruct Phys CINAP 2066 Seoburo Suwon 16419 South Korea|Sungkyunkwan Univ SKKU Dept Chem 2066 Seoburo Suwon 16419 South Korea|Sungkyunkwan Univ SKKU Dept Biophys 2066 Seoburo Suwon 16419 South Korea;

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  • 正文语种 eng
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  • 关键词

    density functional theory; electrocatalysts; hydrogen evolution reaction; machine learning; single#8208; atom catalysts;

    机译：密度函数理论;电催化剂;氢气进化反应;机器学习;单原子催化剂;

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