npj:合金纳米团簇—助力电催化析氢反应
海归学者发起的公益学术平台
分享信息,整合资源
交流学术,偶尔风月
由苏州大学王璐教授、李有勇教授和大连理工大学赵纪军教授等人基于高通量计算和机器学习方法,提出了一种高效评估复杂合金纳米团簇电催化析氢反应活性的描述符,实现了对复杂合金纳米团簇催化活性的成功预测。他们开发并设计了一种基于密度泛函理论的高通量计算和筛选方法,从7924个铜基合金团簇中解析出热力学平衡相的结构特征,并进一步对稳定的铜基合金团簇的表面析氢活性进行了高通量模拟,提出了一种由团簇表面电荷构成的HER活性描述符,建立机器学习模型,成功预测了复杂合金团簇的析氢反应活性。
这项研究中提出的高通量筛选方法从结构稳定性和电化学活性两个方面对铜基合金团簇进行了评估,确定了铜基合金团簇的稳定结构为核壳结构,探讨了掺杂金属比例对催化活性的影响机制,进一步以团簇表面电荷为特征建立了神经网络模型,实现了对团簇表面氢原子吸附自由能的成功预测,提出了兼具高稳定性和高活性特点的铜镍合金团簇在电催化反应中的潜在应用。这种筛选策略不仅大大提高了高通量筛选的计算效率,而且有助于发现更有前景的合金纳米团簇作为优异的电催化材料。
该文近期发表于npj Computational Materials 7: 46 (2021),英文标题与摘要如下,点击左下角“阅读原文”可以自由获取论文PDF。
Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution
Xinnan Mao, Lu Wang, Yafeng Xu, Pengju Wang, Youyong Li & Jijun Zhao
Here, we report a density functional theory (DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the electrocatalyst for hydrogen evolution reaction (HER). Totally 7924 candidates of Cu-based alloy clusters of Cu55-nMn (M = Co, Ni, Ru, and Rh) are optimized and evaluated to screening for the promising catalysts. By comparing different structural patterns, Cu-based alloy clusters prefer the core–shell structures with the dopant metal in the core and Cu as the shell atoms. Generally speaking, the HER performance of the Cu-based nanoclusters can be significantly improved by doping transition metals, and the active sites are the bridge sites and three-fold sites on the outer-shell Cu atoms. Considering the structural stability and the electrochemical activity, core–shell CuNi alloy clusters are suggested to be the superior electrocatalyst for hydrogen evolution. A descriptor composing of surface charge is proposed to efficiently evaluate the HER activity of the alloy clusters supported by the DFT calculations and machine-learning techniques. Our screening strategy could accelerate the pace of discovery for promising HER electrocatalysts using metal alloy nanoclusters.
扩展阅读
本文系网易新闻·网易号“各有态度”特色内容
媒体转载联系授权请看下方
最新评论
推荐文章
作者最新文章
你可能感兴趣的文章
Copyright Disclaimer: The copyright of contents (including texts, images, videos and audios) posted above belong to the User who shared or the third-party website which the User shared from. If you found your copyright have been infringed, please send a DMCA takedown notice to [email protected]. For more detail of the source, please click on the button "Read Original Post" below. For other communications, please send to [email protected].
版权声明:以上内容为用户推荐收藏至CareerEngine平台,其内容(含文字、图片、视频、音频等)及知识版权均属用户或用户转发自的第三方网站,如涉嫌侵权,请通知[email protected]进行信息删除。如需查看信息来源,请点击“查看原文”。如需洽谈其它事宜,请联系[email protected]。
版权声明:以上内容为用户推荐收藏至CareerEngine平台,其内容(含文字、图片、视频、音频等)及知识版权均属用户或用户转发自的第三方网站,如涉嫌侵权,请通知[email protected]进行信息删除。如需查看信息来源,请点击“查看原文”。如需洽谈其它事宜,请联系[email protected]。