Hydrogen adsorption on Co2+ - and Ni2+- exchanged -US-Y and -ZSM-5. A combined sorption, DR UV-Vis, synchrotron XRD and DFT study

Sarohan N., Ozbek M. O., Kaya Y., Abdellatief M., İpek Torun B.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.47, no.75, pp.32181-32201, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 47 Issue: 75
  • Publication Date: 2022
  • Doi Number: 10.1016/j.ijhydene.2022.07.130
  • Journal Name: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Artic & Antarctic Regions, Chemical Abstracts Core, Communication Abstracts, Environment Index, INSPEC
  • Page Numbers: pp.32181-32201
  • Keywords: Hydrogen adsorption, Cobalt, Nickel, Zeolite, Density functional theory, Synchrotron XRD, METAL-ORGANIC FRAMEWORKS, HIGH-SILICA ZEOLITES, MOLECULAR-HYDROGEN, PORE-SIZE, AMBIENT-TEMPERATURE, CRYSTAL-STRUCTURES, GAS-ADSORPTION, ALUMINUM ATOMS, ISOSTERIC HEAT, H-2 ADSORPTION
  • Middle East Technical University Affiliated: Yes

Abstract

Hydrogen adsorption on Co2+ and Ni2+ exchanged Ultrastable-Y (US-Y) and ZSM-5 are investigated experimentally at 298 K and up to 50 bar as well as theoretically. The experimentally calculated initial isosteric heat of H-2 adsorption values are between -28 and -32 kJ/mol for Ni2+-ZSM-5, -16 kJ/mol for Co2+-ZSM-5, -23 kJ/mol for Ni2+-US-Y and -18 kJ/mol for Co2+-US-Y. Due to the optimum heat of adsorption values observed on Co2+ and Ni2+ exchanged US-Y and ZSM-5, a reversible volumetric H-2 storage capacity of 20 g H-2/L is achieved on Ni2+-ZSM-5 at 298 K and 50 bar. The site information of Co2+ and Ni2+ cations are investigated using diffuse reflectance (DR) UV-Vis spectra, synchrotron powder X-ray Diffraction (XRD) as well as theoretical calculations using both periodic and cluster density functional theory (DFT) models for ZSM-5. Majority of Co2+ and Ni2+ cations are found at beta and gamma-sites in ZSM-5 and at Site III in US-Y. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.