Catalytic Activity of Gold Clusters Supported on the h-BN/Au(111) Surface for the Hydrogen Evolution Reaction
Catalytic Activity of Gold Clusters Supported on the h-BN/Au(111) Surface for the Hydrogen Evolution Reaction
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DOI：
10.1021/acs.jpcc.0c08826
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发表时间：
2021-01-11
影响因子：
3.7
通讯作者：
Taketsugu, Tetsuya
中科院分区：
文献类型：
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作者：
Gao, Min;Nakahara, Maki;Taketsugu, Tetsuya
结果表明，稳定在 h-BN/Au(111) 载体上的小金簇可以对析氢反应 (HER) 表现出高催化活性。六方氮化硼（h-BN）通常被认为是惰性绝缘载体；然而，单层 h-BN 与下面的 Au(111) 基底的相互作用促进了其化学反应性，导致 h-BN/Au(111) 载体上的小金簇相对较强的结合，吸附能在 -0.5 至 -1.2 eV 范围内。结果表明，h-BN/Au(111) 支撑上最稳定的金簇不一定是最活跃的；具有不同几何形状和相对于载体的方向的表面金簇的稳定性可以形成多种能量上有利的 H 吸附位点，从而显着促进 HER 活性。负载的金簇和h-BN/Au(111)表面之间的电荷转移促进了Au-n@h-BN/Au(111)体系的HER催化活性。因此，h-BN/Au(111)可以被认为是金簇作为电催化的有前景的支持物。
It is demonstrated that small gold clusters stabilized on the h-BN/Au(111) support can exhibit high catalytic activity for the hydrogen evolution reaction (HER). Hexagonal boron nitride (h-BN) is usually considered as an inert and insulating support; however, the interaction of a single-layer h-BN with an underlying Au(111) substrate promotes its chemical reactivity, resulting in relatively strong binding of the small gold clusters on the h-BN/Au(111) support with the adsorption energies in the range -0.5 to -1.2 eV. It is shown that the most stable gold clusters on the h-BN/Au(111) support are not necessarily the most reactive; stabilization on the surface gold clusters with the different geometries and orientation with respect to the support can form a large variety of energetically favorable H adsorption sites considerably promoting HER activity. The charge transfer between the supported gold clusters and the h-BN/Au(111) surface promotes the catalytic activity of the Au-n@h-BN/Au(111) system for HER. Therefore, h-BN/Au(111) can be considered as a promising support for gold clusters as electrocatalysis.