Nanoporous Carbon-Based Catalyst for Hydrogen Evolution Reaction

Hydrogen is regarded as one of the future fuels due to its sizeable energetic content per unit mass and Eco-friendliness with the potential to fulfill the ever-growing energetic demand. Clean and renewable production of molecular Hydrogen (H₂) in the electrochemical <i>Hydrogen Evolution Reaction</i> (HER) is one of the most promising alternatives to Hydrocarbon reforming methods currently employed due to renewability and high purity H₂ yield [1]. However, large-scale implementation of this mechanism requires cheap, efficient, and earth-abundant catalysts as cost-effective alternatives to the benchmark scarce noble-metal materials. Metal-free Carbon-based catalysts have drawn considerable attention, and several graphene-based nanostructures have been extensively investigated [2]. In particular, porous nanostructures with enhanced ions and mass transport properties compared to graphene have interesting HER activity [3]. In this work, we investigate the catalytic activity of graphenylene, a sp² carbon allotrope with intrinsic in-plane nanoporous structure, in HERs using DFT as implemented in the <i>Quantum Espresso package</i>. We found that metal decoration is a possible strategy to enhance the catalytic activity, optimizing the Hydrogen adsorption free-energy<br/>References:<br/>[1] K. Zeng and D. Zhang, Progress in Energy and Combustion Science 36, 307 (2010);<br/>[2] Jing Zhu and Liangsheng Hu and Pengxiang Zhao and Lawrence Yoon Suk Lee and Kwok-Yin Wong, Chemical Reviews 120 (2), 851-918 (2020);