In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal–Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas

Abstract

Xenon is considered a great inhalation anesthetic gas. However, its worldwide usage is limited because of its shortage and the related high price. Advanced materials, such as metal−organic frameworks (MOFs), used to recover xenon from an exhaled anesthetic gas may open new opportunities and, consequently, result in reduced anesthetic costs. We used state-of-the-art atomistic simulations to investigate five analogues of well-known Cu-BTC (1,3,5-benzenetricarboxylic acid) MOF and unearthed their potential for being used not only in recovering xenon from exhaled anesthetic gas but also for designing new MOFs for this application. The performance of designed materials is demonstrated by simulating single-and multicomponent adsorption isotherms as well as separation factors such as selectivity, working capacity, and adsorbent performance indicator. In addition, boosting the applicability of selected MOFs through affordable lowering of operation temperature is predicted.

A novel electrochemical procedure for grown of bimetallic metal–organic framework (Ni/Zn-MOF) and its derived hydroxide@C onto Ni foam as binder-free high performance battery-type electrodes for supercapacitors

“…This morphology can be strongly in uenced by the method of electrochemical synthesis and the simultaneous presence of nickel and zinc metallic ions, because the structure observed in this paper is signi cantly different from the structures reported in other articles [31,35]. It is well known that the Ni,Zn-BTC coordination complex can form 3D polymeric chains via the strong π-π interaction or hydrogen bonding between the ligands could hold the chains together to form 3D network [36]. -d).…”

Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening

“…In 2016, Vazhappilly et al 64 used density functional theory (DFT) calculations of host-guest binding energies to probe the impact of the metal atoms in a specific framework (MOF-74) on Xe and Kr adsorption. Later, Zarabadi-Poor et al 65 investigated -again through computational methods -a series of metal-BTC MOFs for recovering xenon from exhaled anesthetic gas, i.e., mixtures of CO 2 , O 2 , and N 2 .…”

Computational Exploration of IRMOFs for Xenon Separation from Air

“…The xenon (Xe) separation from gas mixtures containing this expensive gas using MOFs is one of the exciting and relevant topics that was the subject of several accomplished studies 29 to provide Xe for several medical 30−32 and characterization 33−36 usages. However, as stated in an earlier publication by our group, 20 the worldwide usage of xenon is limited because of the high prices arising from energy-intensive cryogenic distillation, which is the dominant procedure for xenon production. An excellent alternative for the development of the xenon production units based on pressure swing adsorption (PSA) or membrane-based separation is MOFs, which have been covered by interesting results published by several research groups that mainly deal with the xenon separation from the Xe/Kr mixture.…”

“…Although reticular chemistry behind the design of MOFs provides their interesting aspect, which is the possibility of constructing thousands of MOFs, it makes their study for a specific application challenging. In this regard, one could either benefit from in silico high-throughput screening to find suitable MOFs for desired applications such as methane/hydrogen storage and carbon dioxide separation − or select an established set of MOFs sharing common features and investigate them to obtain information on the molecular level to use them as a starting point for future computational and experimental studies. − In this research, we benefit from the latter approach to accomplish our objectives.…”