Enhancement of H2 physisorption in covalent organic Framework's linkers by Li-decoration
Our rigorous investigation, employing first principles-based dispersion-corrected density
functional theory (DFT-D) and second-order Møller-Plesset perturbation theory (MP2) …
functional theory (DFT-D) and second-order Møller-Plesset perturbation theory (MP2) …
Shaping the Future of Green Hydrogen Production: Overcoming Conventional Challenges with Molecular Catalysts, Immobilization, and Scalable Electrolyzers
S Karim, N Tanwar, S Das, R Ranjit, A Banerjee… - ACS …, 2025 - ACS Publications
The energy crisis is a daunting global problem that calls for innovative and supportable
solutions to ensure future energy security and environmental stability. To counter this energy …
solutions to ensure future energy security and environmental stability. To counter this energy …
Investigating CO2 electro-reduction mechanisms: DFT insight into earth-abundant Mn diimine catalysts for CO2 conversions over hydrogen evolution reaction …
M Panneerselvam, M Albuquerque… - Frontiers of Chemical …, 2024 - Springer
This study investigates the detailed mechanism of CO2 conversion to CO using the
manganese (I) diimine electrocatalyst [Mn (pyrox)(CO) 3Br], synthesized by Christoph …
manganese (I) diimine electrocatalyst [Mn (pyrox)(CO) 3Br], synthesized by Christoph …
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 …