Electrical charging of Co/N₄ cluster embedded in graphene (Co/N₄/G) is proposed as an approach for electrocatalytically switchable hydrogen adsorption. Using density functional theory, we found that the H₂ molecule is weakly adsorbed on the uncharged Co/N₄/G cluster. Our results show that the adsorption energy of hydrogen molecule on Co/N₄/G cluster is significantly increased by introducing extra positive charges into the cluster. Once the charges are removed, H₂ molecule spontaneously desorb from the Co/N₄/G absorbent. Therefore, this approach promises both facile reversibility and tunable kinetics without the need of specific catalysts. Our study indicates that the Co/N₄/G nanomaterial is excellent absorbent for controllable and reversible adsorption and release of H₂.

中文翻译：

---

嵌入石墨烯的Co / N ₄团簇上的可逆氢吸附：电荷操纵的作用

提出了嵌入石墨烯中的Co / N ₄团簇的电荷（Co / N ₄ / G），作为电催化可转换氢吸附的一种方法。使用密度泛函理论，我们发现H ₂分子弱吸附在不带电的Co / N ₄ / G团簇上。我们的结果表明，通过向簇中引入额外的正电荷，氢分子在Co / N ₄ / G簇上的吸附能显着增加。电荷消除后，H ₂分子自发地从Co / N ₄解吸。/ G吸收剂。因此，该方法可实现简便的可逆性和可调动力学，而无需特定的催化剂。我们的研究表明，Co / N ₄ / G纳米材料是可控和可逆的H ₂吸附和释放的优良吸收剂。