作者
Jin Soo Lim, Jonathan Vandermause, Matthijs A Van Spronsen, Albert Musaelian, Yu Xie, Lixin Sun, Christopher R O’Connor, Tobias Egle, Nicola Molinari, Jacob Florian, Kaining Duanmu, Robert J Madix, Philippe Sautet, Cynthia M Friend, Boris Kozinsky
发表日期
2020/8/14
期刊
Journal of the American Chemical Society
卷号
142
期号
37
页码范围
15907-15916
出版商
American Chemical Society
简介
The restructuring of interfaces plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, in particular, often adopt very different compositions and morphologies at surfaces compared to the bulk. For the first time, we reveal a detailed atomistic picture of long-time scale restructuring of Pd deposited on Ag using microscopy, spectroscopy, and novel simulation methods. By developing and performing accelerated machine-learning molecular dynamics followed by an automated analysis method, we discover and characterize previously unidentified surface restructuring mechanisms in an unbiased fashion, including Pd–Ag place exchange and Ag pop-out as well as step ascent and descent. Remarkably, layer-by-layer dissolution of Pd into Ag is always preceded by an encapsulation of Pd islands by Ag, resulting in a significant migration of Ag out of the surface and a formation of extensive …
引用总数
20202021202220232024415161611
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