Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
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DOI：
10.1038/nmat1752
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发表时间：
2006-11-01
期刊：
影响因子：
41.2
通讯作者：
Norskov, Jens K.
中科院分区：
文献类型：
--
作者：
Greeley, Jeff;Jaramillo, Thomas F.;Norskov, Jens K.
多相催化剂和电催化剂的材料发现的步伐，原则上，可以加快有效的计算筛选方法的发展。这将需要一种综合方法，对新材料的催化活性和稳定性进行评估，并通过仔细的合成和实验测试对预测进行基准测试。在这方面的贡献，我们提出了一个密度泛函理论为基础的，高通量的筛选方案，成功地使用这些策略，以确定一个新的析氢反应（HER）的电催化剂。从理论上评估了700多种二元表面合金的活性;还估计了每种合金在电化学环境中的稳定性。发现BiPt具有与原型HER催化剂纯Pt相当或甚至更好的预测活性。该合金的合成和实验测试，并显示改善HER性能与纯Pt相比，与计算筛选结果一致。
The pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would require an integrated approach, where the catalytic activity and stability of new materials are evaluated and where predictions are benchmarked by careful synthesis and experimental tests. In this contribution, we present a density functional theory-based, high-throughput screening scheme that successfully uses these strategies to identify a new electrocatalyst for the hydrogen evolution reaction ( HER). The activity of over 700 binary surface alloys is evaluated theoretically; the stability of each alloy in electrochemical environments is also estimated. BiPt is found to have a predicted activity comparable to, or even better than, pure Pt, the archetypical HER catalyst. This alloy is synthesized and tested experimentally and shows improved HER performance compared with pure Pt, in agreement with the computational screening results.