[HTML][HTML] On the shoulders of high-throughput computational screening and machine learning: design and discovery of MOFs for H2 storage and purification

C Altintas, S Keskin - Materials Today Energy, 2023 - Elsevier
Hydrogen (H 2) is a promising energy carrier for achieving net zero carbon emissions. Metal
organic frameworks (MOFs) and covalent organic frameworks (COFs) have emerged as …

One-step enrichment of phenolics from Chaenomeles speciosa (Sweet) Nakai fruit using macroporous resin: Adsorption/desorption characteristics, process …

M Hou, C Lin, Y Ma, J Shi, J Liu, L Zhu, Z Bian - Food Chemistry, 2024 - Elsevier
Abstract Chaenomeles speciosa (Sweet) Nakai fruit is a good source of phenolics with many
health benefits. In this work, the enrichment of C. speciosa fruit total phenolics (CSFTP) …

Revealing the Superior Electrocatalytic Performance of 2D Monolayer WSe2 Transition Metal Dichalcogenide for Efficient H2 Evolution Reaction

S Pakhira, V Kumar, S Ghosh - Advanced Materials Interfaces, 2023 - Wiley Online Library
H2 evolution reaction (HER) requires an electrocatalyst to reduce the reaction barriers for
the efficient production of H2. 2D transition metal dichalcogenides (2D TMDs) have emerged …

Lithium decorated 2D orthorhombic (o)-B 2 X 2 monolayers for hydrogen storage: first principles calculations

A Benaddi, A Elomrani, M Lamhani… - Sustainable Energy & …, 2024 - pubs.rsc.org
Over the last few years, scientists and researchers have shown significant interest in the
search for suitable two-dimensional (2D) materials that can store hydrogen efficiently …

Enhancement of H2 physisorption in covalent organic Framework's linkers by Li-decoration

H Joshi, S Pakhira - International Journal of Hydrogen Energy, 2024 - Elsevier
Our rigorous investigation, employing first principles-based dispersion-corrected density
functional theory (DFT-D) and second-order Møller-Plesset perturbation theory (MP2) …

The ceria–Germania solid oxide hydrogen storage hollow porous nanoparticles

M Motazedian, N Hosseinabadi… - Materials Chemistry and …, 2023 - Elsevier
The combination of high specific surface area and high porosity content as diffusion routes
for adsorption/desorption in monodispersed solid state mixed oxide ceramic nanosized …

H2 physisorption in fluorinated MOF-74: The role of fluorine from the perspective of electronic structure calculations

TT Nguyen, TNM Le, TT Nguyen, TB Phan… - International Journal of …, 2023 - Elsevier
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 …

Unveiling the Electrocatalytic Activity of Cobaloxime Metallolinker in the UU-100(Co) Metal–Organic Framework toward the H2 Evolution Reaction: A DFT Study

H Joshi, N Sinha, K Parveen, S Pakhira - Energy & Fuels, 2023 - ACS Publications
Developing an efficient electrocatalyst for water splitting is one of the leading and
challenging tasks for modern renewable energy technology and sustainable fuels. Recently …

Hydrogen storage property of the Sc decorated aza-triphenylene based covalent organic framework

VM Vasanthakannan, K Senthilkumar - Journal of Power Sources, 2024 - Elsevier
In the present work, we study Sc atoms decorated aza-triphenylene based covalent organic
framework (ScCOF) for hydrogen storage application by using the electronic structure …

Lithium Intercalation in Covalent Organic Frameworks: A Porous Electrode Material for Lithium-Ion Batteries

N Sinha, H Joshi, S Pakhira - ACS Applied Electronic Materials, 2022 - ACS Publications
Increasing global energy demand urgently requires a sustainable energy storage device.
Lithium-ion battery (LIB) technology has gathered wide attention toward the development of …