Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Metal-organic framework as a photocatalyst: Progress in modulation strategies and environmental/energy applications
Progress in the design, synthesis, and modification of metal-organic frameworks (MOFs) has
immensely helped expand their applications in a wide variety of research fields. Such …
immensely helped expand their applications in a wide variety of research fields. Such …
Engineering the optical response of the titanium-MIL-125 metal–organic framework through ligand functionalization
Herein we discuss band gap modification of MIL-125, a TiO2/1, 4-benzenedicarboxylate
(bdc) metal–organic framework (MOF). Through a combination of synthesis and …
(bdc) metal–organic framework (MOF). Through a combination of synthesis and …
Metal–organic frameworks as platforms for clean energy
SL Li, Q Xu - Energy & Environmental Science, 2013 - pubs.rsc.org
In order to void environmental pollution and an energy shortage, the application of clean
and renewable energy, such as solar, instead of fossil fuel is foreseen as a prospective …
and renewable energy, such as solar, instead of fossil fuel is foreseen as a prospective …
Force-field prediction of materials properties in metal-organic frameworks
In this work, MOF bulk properties are evaluated and compared using several force fields on
several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66 …
several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66 …
Maximizing the Photocatalytic Activity of Metal–Organic Frameworks with Aminated-Functionalized Linkers: Substoichiometric Effects in MIL-125-NH2
MB Chambers, X Wang, L Ellezam… - Journal of the …, 2017 - ACS Publications
Despite the promise of utilizing metal–organic frameworks (MOFs) as highly tunable
photocatalytic materials, systematic studies that interrogate the relationship between their …
photocatalytic materials, systematic studies that interrogate the relationship between their …
Quantum-chemical characterization of the properties and reactivities of metal–organic frameworks
The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …
Scandium/lithium-functionalized c-IRMOF-10 as a highly efficient and fast-kinetic hydrogen-storage medium: an ab initio DFT and AIMD study
Isoreticular metal–organic framework-10 (IRMOF-10) beryllium-based nanoporous materials
are receiving great interest as H2-storage media due to the low atomic mass of beryllium …
are receiving great interest as H2-storage media due to the low atomic mass of beryllium …
Computational studies of photocatalysis with metal–organic frameworks
Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine
several advantages of homogeneous and heterogeneous catalyses, including stability, post …
several advantages of homogeneous and heterogeneous catalyses, including stability, post …
On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2
The photo-active MIL-125 and MIL-125-NH2 metal–organic frameworks (MOFs), despite
having a very similar crystalline structure, exhibit different optical behaviors. Luminescence …
having a very similar crystalline structure, exhibit different optical behaviors. Luminescence …