Owning to growing trends in global environmental and energy concerns, great efforts have been carried out to find environmentally friendly sources of energy. Hydrogen production from the water-splitting process by hydrogen evolution reaction (HER) is a promising approach, but it needs commercially expensive Pt-based electrocatalysts. Hence, designing nonnoble-metal catalysts for this reaction with both great activity and robust stability has remained a crucial challenge in the past decades. In the present study, platinum (Pt), nickel (Ni), cobalt (Co), manganese (Mn), and copper (Cu) metals are uniformly considered on N-doped carbon (NC) nanosheet derived from zeolitic imidazolate metal–organic framework (ZIF), and the capability of proposed nanomaterials is theoretically investigated by density functional theory (DFT) for HER process. As expected, results indicate Pt/NC has a high ability for HER process. Besides, it was shown that energy barriers in the HER process catalyzed by Ni and Co /NC electrocatalysts were close to zero representing their great HER activity.

中文翻译：

---

N掺杂碳中过渡金属的活性析氢反应电催化剂：来自量子化学计算的见解

由于全球环境和能源问题日益增长的趋势，人们已经做出了巨大的努力来寻找对环境友好的能源。通过析氢反应 (HER) 从水分解过程中生产氢气是一种很有前途的方法，但它需要商业上昂贵的 Pt 基电催化剂。因此，在过去的几十年中，为该反应设计具有高活性和稳健稳定性的非贵金属催化剂仍然是一项至关重要的挑战。在本研究中，铂 (Pt)、镍 (Ni)、钴 (Co)、锰 (Mn) 和铜 (Cu) 金属被均匀地考虑在源自沸石咪唑金属有机物的 N 掺杂碳 (NC) 纳米片上框架（ZIF），并通过密度泛函理论（DFT）对所提出的纳米材料的能力进行理论上的研究。正如预期的那样，结果表明 Pt/NC 对 HER 过程具有很高的能力。此外，Ni和Co/NC电催化剂催化的HER过程中的能垒接近于零，这表明它们具有很高的HER活性。