Modulating the Energetics of C-H Bond Activation in Methane by Utilizing Metalated Porphyrinic Metal-Organic Frameworks.

In recent years, much effort has been directed toward utilizing metal-organic frameworks (MOFs) for activating C-H bonds of light alkanes. The energy demanding steps involved in the catalytic pathway are the formation of metal-oxo species and the subsequent cleavage of the C-H bonds of alkanes. With the intention of exploring the tunability of the activation barriers involved in the catalytic pathway of methane hydroxylation, we have employed density functional theory to model metalated porphyrinic MOFs (MOF-525(M)).

Theoretical investigation of a tetrazine based covalent organic framework as a promising anode material for sodium/calcium ion batteries.

Nowadays, great attention is being directed towards the development of promising electrode materials for non-lithium rechargeable batteries such as sodium and calcium ion batteries (SIBs and CIBs), due to their large abundance, storage capacity and charge/discharge rate. Using density functional theory (DFT) based computations we have predicted that the recently synthesized bilayer -tetrazine based covalent organic framework (bilayer TZACOF) may be a promising anode material for sodium and calcium ion batteries. The electronic band structure calculations suggest that the bilayer TZACOF is an indirect band gap semiconductor with a band gap of 0.

Ultrafast Charge Transfer and Delayed Recombination in Graphitic-CN/WTe van der Waals Heterostructure: A Time Domain Ab Initio Study.

In search of an efficient solar energy harvester, we herein performed a time domain density functional study coupled with nonadiabatic molecular dynamics (NAMD) simulation to gain atomistic insight into the charge carrier dynamics of a graphitic carbon nitride (g-CN)-tungsten telluride (WTe) van der Waals heterostructure. Our NAMD study predicted ultrafast electron (589 fs) and hole-transfer (807 fs) dynamics in g-CN/WTe heterostructure and a delayed electron-hole recombination process (2.404 ns) as compared to that of the individual g-CN (3 ps) and WTe (0.

Tuning the structural skeleton of a phenanthroline-based covalent organic framework for better electrochemical performance as a cathode material for Zn-ion batteries: a theoretical exploration.

Rechargeable zinc ion batteries (ZIBs) have received significant attention from the scientific community as an alternative to lithium ion batteries (LIBs) for large-scale energy storage systems owing to their high safety and low cost. However, the lack of a suitable cathode material limits their practical implementation. By using density functional theory (DFT)-based computations, we have herein investigated the electronic structure of a very recently synthesized phenanthroline-based covalent organic framework (PACOF) to lend support for its applicability as a promising cathode material for ZIBs.

Silicon and Phosphorus Co-doped Bipyridine-Linked Covalent Triazine Framework as a Promising Metal-Free Catalyst for Hydrogen Evolution Reaction: A Theoretical Investigation.

Electrocatalytic water spliting is the most attractive route for hydrogen production, but the development of nonprecious, stable, and high-performance catalysts for hydrogen evolution reaction (HER) to replace the scarce platinum group metal-based electrocatalysts is still a challenging task for the scientific community. In this work, within the framework of density functional theory computations, we have predicted that a silicon and phosphorus co-doped bipyridine-linked covalent triazine framework, followed by substitution of bipyridine hydrogens at the P-site with fluorine atoms, may be a potential catalyst for HER. Our predicted model system (SiPF-Bpy-CTF) exhibits a very low band gap (7 meV), which may exhibit facile charge transfer kinetics during HER.

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework.

Using the state-of-the-art theoretical method, we have investigated the electronic and optical properties of a thiophene-based covalent triazine framework (TBCTF). We have found that TBCTF is a direct band gap semiconductor. Our calculations reveal that constitutional isomerism is a tool for band gap tuning.