Cheng Yuwen, Mo Jisheng, Li Yongtao, Zhang Yumin, Song Yan
School of Materials Science and Engineering, Anhui University of Technology, Maanshan 243002, P. R. China.
Phys Chem Chem Phys. 2021 Mar 21;23(11):6613-6622. doi: 10.1039/d0cp06405j. Epub 2021 Mar 11.
Recently, transition metal borides (MBenes, analogous to MXenes) have attracted interest due to their potential applications in energy conversion and storage. In this work, we performed density functional theory calculations to systematically explore the exfoliation properties of 14 MAlB phases and their water splitting and N reduction reaction (NRR) performances. Results showed a linear relationship between the binding energy and exfoliation energy with the coefficient (R) of 0.95, indicating that the lower the binding energy of element Al in MAlB (MAlB), the higher the exfoliation energy required to synthesize monolayer MB from MAlB (MAlB). NiB (B site) was predicted to possess the best electrocatalytic activity for water splitting, hydrogen evolution reaction (HER), and oxygen evolution reaction (OER) among the studied MBenes, and overpotentials on the NiB surface were calculated to be 0.08 V (for HER) and 0.37 V (for OER), respectively. The electronic properties and dynamic simulations indicated that NiB is the best candidate catalyst for water splitting. Conversely, the Fe site on FeB (FeB-Fe) was predicated to have the highest nitrogen reduction reaction (NRR) activity among the studied MBenes, with the overpotential η of 0.11 V. Furthermore, the B site of TaB (TaB-B) was identified as the best NRR catalyst against HER among the studied MBenes considering the HER side reaction.
最近，过渡金属硼化物（MBenes，类似于MXenes）因其在能量转换和存储方面的潜在应用而引起了人们的关注。在这项工作中，我们进行了密度泛函理论计算，以系统地探索14种MAlB相的剥离特性及其水分解和氮还原反应（NRR）性能。结果表明，结合能与剥离能之间存在线性关系，系数（R）为0.95，这表明MAlB（MAlB）中元素Al的结合能越低，从MAlB（MAlB）合成单层MB所需的剥离能越高。在研究的MBenes中，预测NiB（B位点）对水分解、析氢反应（HER）和析氧反应（OER）具有最佳的电催化活性，计算出NiB表面的过电位分别为0.08 V（对于HER）和0.37 V（对于OER）。电子性质和动力学模拟表明，NiB是水分解的最佳候选催化剂。相反，在研究的MBenes中，预测FeB（FeB-Fe）上的Fe位点具有最高的氮还原反应（NRR）活性，过电位η为0.11 V。此外，考虑到HER副反应，在研究的MBenes中，TaB（TaB-B）的B位点被确定为对抗HER的最佳NRR催化剂。
