Fixation of dinitrogen into ammonia is an essential biological process for the evolution life, and at same time component many industrial processes, including fertilizers, plastics, so on. NH3 also known as best alternative to H2 in fuel cells. However, due chemical inertness, direct conversion N2 not possible; a suitable catalyst required. The century-old Haber–Bosch process, utilizing Fe-based catalyst, extremely energy-intensive eco-unfriendly consumption fossil fuels. In recent years,...

The design of efficient, low-cost, and easily integrable bifunctional electrocatalysts for the hydrogen evolution reaction (HER) oxygen (OER) is highly desirable future renewable energy systems. By employing density functional theory (DFT)-based computations, we have investigated catalytic activity three transition metal (TM)-based two-dimensional (2D) metal–organic frameworks (MOFs), namely, TMPc_Cu_O MOFs (TM = Fe, Co, Ni) overall water splitting in presence a mixed (implicit + explicit)...

Presently, great attention is focused on the search for promising anode materials due to rapid development of electronic products. In this study, by means density functional calculations, we have predicted that a bilayer covalent triazine framework (CTF) may be material rechargeable lithium-ion batteries (LIBs). Our calculations reveal lithium atoms can preferably inserted into interlayer spacing CTF. The indicate charge transfer from Li After adsorption, CTF undergoes transition...

The electrocatalytic nitrogen reduction reaction (NRR) has garnered significant attention from the scientific community because it is considered a simple, green, and sustainable method for ammonia (NH3) production. However, lack of suitable electrocatalysts with high activity selectivity prevents large-scale production NH3 through N2 fixation. To search potential NRR, herein, using density functional theory (DFT)-based calculations, we investigated suitability molybdenum atom-doped...

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

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 graphitic carbon nitride (g-CN)-tungsten telluride (WTe2) van der Waals heterostructure. Our NAMD predicted ultrafast electron (589 fs) and hole-transfer (807 in g-CN/WTe2 heterostructure delayed electron-hole recombination process (2.404 ns) as compared that individual...

One of the potential strategies to solve renewable energy shortage is design low-cost efficient photocatalysts for water splitting aid hydrogen and oxygen evolution reactions (HER OER). Two-dimensional (2D) materials like MXenes transition metal dichalcogenides (TMDs) have caught special attention owing their unique optical, electrical, mechanical properties, but come with issues photocorrosion poor charge separation. Bilayer vdW heterojunctions suitable constitutive monolayers are coming up...

Electrocatalytic water spliting is the most attractive route for hydrogen production, but development of nonprecious, stable, and high-performance catalysts evolution reaction (HER) to replace scarce platinum group metal-based electrocatalysts still a challenging task scientific community. In this work, within framework density functional theory computations, we have predicted that silicon phosphorus co-doped bipyridine-linked covalent triazine framework, followed by substitution bipyridine...

Because of the low cost and plentiful resources sodium as compared to lithium, sodium-ion batteries (SIBs) are becoming promising alternatives lithium-ion for large-scale electrochemical energy storage applications. However, non-availability appropriate anode materials restricts use SIBs. We have herein made an attempt investigate suitability a triformylphloroglucinol (TP) triazine triamine (TT)-based bilayer organic framework (TPTT) material SIBs using density functional theory-based...

Rechargeable zinc ion batteries (ZIBs) have received significant attention from the scientific community as an alternative to lithium (LIBs) for large-scale energy storage systems owing their high safety and low cost.

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 formation metal-oxo species and subsequent cleavage With intention exploring tunability activation barriers methane hydroxylation, we have employed density functional theory to model metalated porphyrinic MOFs (MOF-525(M)). We find that heavier congeners down a particular group high...

Experimental results are given for the temperature dependency of zeta potential and adsorption density in system quartz + dodecylammonium acetate solutions. Utilizing experimental densities Stern-Grahame equation, calculations indicate large entropic effects which attributed to phenomenon hydrophobic bonding. A change mechanism range greater than 25°C may be due a major breakdown ordered water structure at solid surface. The electrokinetic appear contrary prediction both simple Gouy-Chapman...

Abstract A newly designed multifunctional AIE‐coupled excited‐state intramolecular proton transfer (ESIPT)‐active asymmetric multichromicfluorophor ( MCF ) has been synthesized and characterized. From tedious experimental spectroscopic dissection of the photophysical properties two supporting compounds, 3‐benzotriazol‐2‐yl‐2‐hydroxy‐5‐methyl‐benzaldehyde (R1) 2‐benzotriazol‐2‐yl‐4‐methyl‐phenol (R2)with theoretical discussion, it established that ESIPT was driven exclusively towards triazole...

Using the state-of-the-art theoretical method, we have investigated electronic and optical properties of a thiophene-based covalent triazine framework (TBCTF). We found that TBCTF is direct band gap semiconductor. Our calculations reveal constitutional isomerism tool for tuning. The variation can be achieved by bilayer formation further tuned z-axial strain. designed new two-dimensional van der Waals heterostructure g-ZnO/TBCTF, which shows type-II alignment, ensuring effective separation...

Abstract Hydrogen is considered as one of the most important clean and renewable energy resources to get rid carbon-based fuels solve problem environmental hazzards caused for using fossil fuels. Hence, large-scale production hydrogen by water splitting through Evolution Reaction (HER) demands inexpensive efficient electrocatalysts replace scarce expensive noble metal-based catalysts. In this work, density functional theory (DFT)-based computations, we have a family dimensional (1D) metal...