Dynamic simulation investigation of e-methanol production from hydrogen and Co2 capture using Zif-67 and ZIF-8 catalysts

Abstract. Malaysia and global stakeholders are committed to addressing climate change and the prevailing fuel crisis driven by non-renewable fossils. One promising solution is the photocatalytic reduction of methanol production (e-methanol). However, there are challenges with the utilization of ZIF-67 catalyst, and existing literature lacks sufficient data on its interaction with CO2 and H2 during adsorption and e-methanol production. To address this gap, we conducted DFT simulations using BIOVIA Materials Studio software to study ZIF-67 and compare it with the extensively studied ZIF-8. The Sorption module revealed Type I adsorption isotherms for both ZIF-67 and ZIF-8 in CO2 and e-methanol capture. Additionally, hydrogen molecules exhibited slow adsorption rates on both ZIFs. Notably, CO2 showed stronger chemisorption interaction with ZIF-67 at 298 K, indicating its potential for CO2 capture. Furthermore, the two-step reactions for e-methanol production on ZIF-67 demonstrated lower energy (-363.65 kJ/mol) compared to ZIF-8 (-312.17 kJ/mol), attributed to their different band gap energies (0.009 eV and 4.313 eV, respectively). These findings suggest ZIF-67's potential as a thermodynamically favored medium for e-methanol production.