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 …
H 2 physisorption on covalent organic framework linkers and metalated linkers: a strategy to enhance binding strength
Hydrogen (H2) is deemed as an attractive energy carrier alternative to fossil fuels, and it is
required to be stored for many applications. Physisorption is one of the promising ways to …
required to be stored for many applications. Physisorption is one of the promising ways to …
H2 physisorption in fluorinated MOF-74: The role of fluorine from the perspective of electronic structure calculations
Fluorine has been shown to be a promising candidate of H 2 physisorption center. First-
principles calculations reported here provide a fundamental insight into the role of fluorine in …
principles calculations reported here provide a fundamental insight into the role of fluorine in …
Comparison of the Coordination of B12F122–, B12Cl122–, and B12H122– to Na+ in the Solid State: Crystal Structures and Thermal Behavior of Na2(B12F12), Na2(H2O)4(B12F12), Na2(B12Cl12), and …
The synthesis of high-purity Na2B12F12 and the crystal structures of Na2 (B12F12)(5 K
neutron powder diffraction (NPD)), Na2 (H2O) 4 (B12F12)(120 K single-crystal X-ray …
neutron powder diffraction (NPD)), Na2 (H2O) 4 (B12F12)(120 K single-crystal X-ray …
Quantum nature in the interaction of molecular hydrogen with porous materials: implications for practical hydrogen storage
S Pakhira, JL Mendoza-Cortes - The Journal of Physical Chemistry …, 2020 - ACS Publications
The storage of hydrogen (H2) is of economic and ecological relevance, because it could
potentially replace petroleum-based fuels. However, H2 storage at mild condition remains …
potentially replace petroleum-based fuels. However, H2 storage at mild condition remains …
Impact of ligand fields on Kubas interaction of open copper sites in MOFs with hydrogen molecules: an electronic structural insight
TT Nguyen, H Van Tran, LH Nguyen, HM Nguyen… - RSC …, 2024 - pubs.rsc.org
We investigate hydrogen sorption on open copper sites in various ligand coordinations of
metal–organic frameworks (MOFs), including the triangular T (CuL3) in MFU-4l, the linear L …
metal–organic frameworks (MOFs), including the triangular T (CuL3) in MFU-4l, the linear L …
Role of the Quantum Interactions in H2 Adsorption on Late Transition Metal Chelated Linkers of Covalent Organic Frameworks
Transition metal (Tm) chelation is an effective strategy to achieve optimal binding enthalpy
(∆ H) of H2‐adsorption in the linkers of covalent organic frameworks (COFs). The first …
(∆ H) of H2‐adsorption in the linkers of covalent organic frameworks (COFs). The first …