Shanghai Key Laboratory of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, China.
Phys Chem Chem Phys. 2018 Nov 14;20(44):27752-27757. doi: 10.1039/c8cp05079a.
Searching for alternative catalysts for hydrogen evolution reaction (HER) under acidic conditions has been a major challenge in chemistry. Herein, we demonstrate that it is now feasible to identify unprecedented transition metal boride phases that are both stable and active for HER via stochastic global potential energy surface scanning. We show that B alloying alters the most stable crystal phase from face-centered (fcc) to hexagonal close packing (hcp) for both Pd and Rh. In particular, Pd2B, the thermodynamically most stable Pd boride with the highest B content, is predicted to exhibit an ultra-high intrinsic HER activity, ∼2 orders of magnitude higher than that of Pt nanoparticles at 0 V vs. NHE. The group VIII transition metal boride thus represents a promising HER catalyst to replace conventional Pt catalysts.
在酸性条件下寻找替代析氢反应（HER）的催化剂一直是化学领域的一大挑战。在此，我们通过随机全局势能表面扫描证明，现在可以识别出既稳定又对 HER 具有活性的前所未有的过渡金属硼化物相。我们发现硼合金化会使 Pd 和 Rh 的最稳定晶体相从面心立方（fcc）转变为六方密堆积（hcp）。特别是，具有最高硼含量的热力学上最稳定的 Pd 硼化物 Pd2B 被预测具有超高的本征 HER 活性，在 0 V 相对于 NHE 时比 Pt 纳米颗粒高出约 2 个数量级。因此，VIII 族过渡金属硼化物有望成为替代传统 Pt 催化剂的析氢反应催化剂。
