Metal–organic frameworks (MOFs) can contain open metal sites (OMS) or coordinatively
unsaturated sites (CUS) or open coordination sites (OCS) when vacant Lewis acid sites on …

Excessive CO 2 emission is the main cause of global greenhouse effect. Separating CO 2
from relevant sources such as flue gas, natural gas, and syngas may reduce emissions …

Adsorptive separation of propylene/propane (C3H6/C3H8) mixture is desired for its potential
energy saving on replacing currently deployed and energy‐intensive cryogenic distillation …

Nanoporous adsorbents are a diverse category of solid-state materials that hold
considerable promise for vehicular hydrogen storage. Although impressive storage …

Lead (Pb) free metal halide perovskites by atomistic design are of strong interest to
photovoltaics and optoelectronics industries because of the pressing need to resolve Pb …

Bimetallic metal–organic frameworks (MOF) have received growing attention in several
fields for gas separation/adsorption, energy storage and catalysis because of their synergic …

Next-generation materials for fast ion conduction have the potential to revolutionize battery
technology. Metal–organic frameworks (MOFs) are promising candidates for achieving this …

We investigated the adsorption of CO 2 on the flat, stepped, and kinked copper surfaces
from density functional theory calculations as well as the temperature programmed …

Despite the recent progress in quantum computational algorithms for chemistry, there is a
dearth of quantum computational simulations focused on material science applications …

Amine-functionalized zeolite imidazolate frameworks (ZIF) are known to improve the mixed
matrix membranes (MMM) separation performances for CO2/CH4 applications. In this study …