Investigation of the cyclo[12]carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction

Nowadays, the pursuit of finding suitable supports for single atom catalysts (SACs) is rising in interest. Novel carbon-based nanostructures are most promising due to their unique properties such as high surface area, excellent stability, large degree of functionalization, and high electric conductivity. In this work, we investigated the potential application of late first-row transition metal doped cyclo [12]carbon (C12) nanoring and its iso-electric analogues (Al6N6, and B6N6) as SACs towards hydrogen evolution reaction (HER), via DFT calculations. Among all studied systems, Co@C12, Ni@C12, Cu@C12, and Ni@Al6N6 showed the highest electrocatalytic po-tential towards the HER, as they show excellent stabilities with high interaction energies of-3.41,-2.40,-1.19, and-3.05 eV, respectively. Furthermore, the results of the electronic properties analysis revealed that these systems are sufficiently conducting with small band gaps. The activities of the proposed catalysts were evaluated by computing the Gibbs free energy of hydrogen evolution (Delta GH*), which is the main activity descriptor of the HER. The best catalytic activities were obtained for Co@C12, Ni@C12, Cu@C12, and Ni@Al6N6, having Delta GH* values of-0.23, 0.23,-0.14, and 0.18 eV, respectively. This study will help in finding novel, noble metal-free, and highly efficient catalysts for producing high purity hydrogen gas.

Automated summary

Nowadays, the search for suitable supports for single atom catalysts (SACs) is growing. This study investigates the potential application of carbon-based nanostructures as SACs for the hydrogen evolution reaction. The results show that Co@C12, Ni@C12, Cu@C12, and Ni@Al6N6 have the highest electrocatalytic potential, excellent stability, and small band gaps, making them promising candidates for highly efficient catalysts. The study provides insights for the development of novel, noble metal-free catalysts for hydrogen production.