Pt4, Pd4, Ni4, and Ti4 catalyzed hydrogen spillover on penta-graphene for hydrogen storage: The first-principles and kinetic Monte Carlo study

• Published in: International journal of hydrogen energy 2018-01, Vol.43 (4), p.2247-2255
• Main Authors: Guo, Jing-Hua, Liu, Dan-Dan, Li, Xiao-Dong, Liu, Hai-Ying, Chen, Gang
• Format: Article
• Language: English
• Subjects: Hydrogen spillover; Hydrogen storage; Kinetic monte carlo; Penta-graphene
• ISSN: 0360-3199; 1879-3487
• DOI: 10.1016/j.ijhydene.2017.11.169

Penta-graphene is a new 2D allotrope of carbon exclusively consists of pentagons in a planar sheet geometry. In this work, we explored that if it can be a substrate for hydrogen spillover. The density-functional theory (DFT) studies show that the H atom can stably adsorb on sp2 carbons. The saturation hydrogen storage density of penta-graphene is estimated to be 5.3 wt%. The Pt4, Pd4 Ni4, and Ti4 clusters are used as the catalyst for hydrogen spillover, and the migration barriers are 1.25, 1.07, 1.03 and 1.35 eV, respectively. The kinetic Monte Carlo simulations are performed to study the migration process for massive H atoms. The results show that the optimal reaction temperatures are 467, 405, 390, and 504 K for Pt4, Pd4, Ni4, and Ti4 catalyst, respectively. For Pd4 and Ni4 catalysts, the spillover reaction can occur at the appropriate temperature (355 and 340 K, respectively) for onboard hydrogen storage systems applied to light-duty vehicles. Penta-graphene as a substrate for hydrogen spillover is studied combining the first-principles calculations and the kinetic Monte carlo simulations. [Display omitted] •Penta-graphene can be as a substrate for hydrogen spillover.•The saturation hydrogen uptake of penta-graphene is estimated to be 5.3 wt%.•The spillover reaction on penta-graphene can occur at a moderate temperature.