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Theoretical evaluation of the structure–activity relationship in graphene-based electrocatalysts for hydrogen evolution reactions

机译：石墨烯基氢气中电催化剂中结构活性关系的理论评价

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We systematically analyzed the relationship between structure and electrocatalytic activity of heteroatom-doped graphenes (GXs, where G and X represent graphene and the heteroatom dopant) for the hydrogen evolution reaction (HER). We compared the doping effects on the electronic structure and HER activity with the second row elements (B and N) and third row elements (Si, P and S) in the periodic table. In this work, we present evidence that structural deformation and periodic lattice defects play a fundamental role in the HER activity of GXs by adjusting the electronic properties of graphene. We found that graphene doped with third row elements has higher HER activity with out-of-plane structural deformation compared to graphene doped with second row elements, in which graphene tends to maintain its planar structure. In addition, the third row element-doped graphenes (GSi, GP and GS) show an interesting physical regularity described by a simple 3N rule: GXs provide outstanding HER activity with a sustained metallic property when its primitive cell size is a 3N × 3N (N is integral) multiple of that of pure graphene. Therefore, we discuss how a comprehensive understanding of the structure–activity relationship can explain the behavior of new electrocatalytic materials.
机译：我们系统地分析了杂原子掺杂的石墨烯（GX，其中G和X分别代表石墨烯和杂原子掺杂剂）的结构与电催化活性之间的关系，用于氢析出反应（HER）。我们用元素周期表中的第二行元素（B和N）和第三行元素（Si，P和S）比较了掺杂对电子结构和HER活性的影响。在这项工作中，我们提供证据表明，通过调节石墨烯的电子性质，结构变形和周期性晶格缺陷在GXs的HER活性中起着基本作用。我们发现，与掺杂有第二行元素的石墨烯相比，掺杂有第三行元素的石墨烯具有较高的HER活性，且具有平面外的结构变形，其中石墨烯倾向于保持其平面结构。此外，第三行掺杂元素的石墨烯（GSi，GP和GS）显示出有趣的物理规律性，用简单的3N规则描述：当原始单元格大小为3N×3N时，GXs提供出色的HER活性并具有持续的金属特性（ N是纯石墨烯的整数倍。因此，我们讨论了对结构-活性关系的全面理解如何解释新的电催化材料的行为。

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