For ever-growing demand of clean and renewable energy resources, finding a low-cost, earth abundant, and an efficient electrocatalyst to replace platinum-based catalysts for hydrogen evolution reaction (HER) has drawn the interest of scientific community. In present work, first-row transition metal single atom catalysts supported on graphyne surface have been designed and investigated using density functional theory approach. The results indicate that among all considered systems, the highest thermodynamic stability and best HER catalytic performance is computed for Ni single atom catalyst (SAC) anchored on graphyne support with low $\text{Δ}{\text{G}}_{{\text{H}}^{\text{∗}}}$ value of 0.08 eV. We have calculated density of states, energies of HOMO, LUMO and HOMO-LUMO gap for our designed single atom catalysts as well as hydrogen adsorption. Our results indicate that Ni anchored on graphyne support can be a promising candidate for noble metal free, earth abundant, and low cost electrocatalyst to efficiently catalyze hydrogen evolution reaction process.

由于对清洁和可再生能源的需求不断增长，寻找一种低成本、地球丰富且高效的电催化剂来代替铂基催化剂进行析氢反应（HER）引起了科学界的兴趣。在目前的工作中，使用密度泛函理论方法设计和研究了石墨炔表面负载的第一排过渡金属单原子催化剂。结果表明，在所有考虑的系统中，最高的热力学稳定性和最好的 HER 催化性能被计算为锚定在石墨炔载体上的 Ni 单原子催化剂 (SAC)$\text{Δ}{\text{G}}_{{\text{H}}^{\text{＊}}}$0.08 eV 的值。我们已经计算了我们设计的单原子催化剂的态密度、HOMO、LUMO 和 HOMO-LUMO 能隙的能量以及氢吸附。我们的结果表明，锚定在石墨炔载体上的 Ni 可以成为无贵金属、地球丰富且低成本的电催化剂，以有效催化析氢反应过程。