Are metal dopant and ligands efficient to optimize the adsorption rate of CH4, H2 and H2S on IRMOFs? Insights from factorial design

Pd-doped HKUST-1 MOFs for enhanced hydrogen storage: effect of hydrogen spillover

“…17 Subsequently, a variety of pristine MOFs (such as ZIF-8, 18 MOF-200, MOF-210, 19 NU-100, IRMOF-20, 20 UIO-66, 21 SNU-200, 22 NaNi 3 (OH)(SIP) 2 , 23 DUT-4, 24 etc.) have been exploited as hydrogen storage adsorbents at 77 K. The hydrogen storage capacity can be further improved through introducing appropriate numbers of "guest" metal ions (Co 2+ , Cu 2+ , Fe 2+ , Zn 2+ , Li + , Na + , and K + ) [25][26][27] and organic ligands 28,29 into MOFs, which is proposed due to the increasing unsaturated metal sites, modiable electrostatic eld or adjustable surface area and pore volume of the MOFs. Furthermore, Pd NPs can effectively enhance the operation temperature of materials' hydrogen storage and hydrogen uptake due to hydrogen spillover and formation of Pd hydride, which will reduce the cost of industrial hydrogen storage.…”

CO2 and CO Capture on the ZnO Surface: A GCMC and Electronic Structure Study

“…In the last decades, one can follow the growth of computational chemistry as a powerful technique in developing materials. , It can be used, for instance, in metal oxide adsorption investigations, which have been extensively researched due to their characteristics and potential for various applications. Zinc oxide (ZnO) is a semiconductor material with the most common hexagonal wurtzite structure .…”