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Terbium doped silicon oxynitride host matrix is suitable for various applications such as light emitters compatible with CMOS technology or frequency converter systems for photovoltaic cells. In this study, amorphous Tb3+ ion doped…
Electrocatalytic hydrogen evolution reaction (HER) in alkaline media is a promising electrochemical energy conversion strategy. Ruthenium (Ru) is an efficient catalyst with a desirable cost for HER, however, the sluggish H2O dissociation…
Photocatalytic nitrogen fixation is an important pathway for carbon neutralization and sustainable development. Inspired by nitrogenase, the participation of molybdenum can effectively activate nitrogen. A novel Ti/Mo composites…
The catalytic properties of Pt2XSe3 (X = Hg, Zn) in hydrogen-electrode- (HER-) based catalysts have been investigated based on state-of-the-art ab initio simulations. Our results show that the late transition metal sites (Hg and Zn) exhibit…
We develop a simple chemical method to obtain bulk quantities of N-doped, reduced graphene oxide (GO) sheets through thermal annealing of GO in ammonia. X-ray photoelectron spectroscopy (XPS) study of GO sheets annealed at various reaction…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
Proton exchange membrane fuel cells hold promise as energy conversion devices for hydrogen-based power generation and storage. However, the slow kinetics of the oxygen reduction at the cathode imposes the need for highly active catalysts,…
Electrocatalytic hydrogenation of nitrobenzene (Ph-NO2) reaction (EHNR) has been considered as a potential alternative to the traditional thermocatalytic process in the production of high-value aniline (Ph-NH2). However, due to the absence…
It was recently shown that nitrogen-doped graphene (NG) can exhibit both p- and n-type characters depending on the C-N bonding nature, which represents a significant bottleneck for the development of graphene-based electronics. Based on…
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen doping limits and their effects on MAC@N's structural and…
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…
The Newton-Raphson (NR) method is widely used for solving power flow (PF) equations due to its quadratic convergence. However, its performance deteriorates under poor initialization or extreme operating scenarios, e.g., high levels of…
Chemical doping is a critical factor in the development of new superconductors or optimizing the superconducting transition temperature (Tc) of the parent superconducting materials. Herein, a new simple urea approach is developed to…
We report $^{75}$As NMR measurements in BaFe$_2$As$_2$ doped with Ni. Like Co, Ni doping suppresses the antiferromagnetic and structural phase transitions and gives rise to superconductivity for sufficiently large Ni doping. The spin…
Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series of metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn)…
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…
We present a \asnmr Nuclear Magnetic Resonance (NMR) and resistivity study of the effect of 5.5 MeV proton irradiation on the optimal electron doped ($x=$ 0.068) and overdoped ($x=$ 0.107) Ba(Fe$_{1-x}$Rh$_x$)$_2$As$_2$ iron based…
Bottom-up on-surface synthesized nanoporous graphenes (NPGs), realized as 2D arrays of laterally covalently bonded $\pi$-conjugated graphene nanoribbons (GNRs), are a family of carbon nanomaterials that are receiving increasing attention…
Accurate parameter estimation in electrochemical battery models is essential for monitoring and assessing the performance of lithium-ion batteries (LiBs). This paper presents a novel approach that combines deep reinforcement learning (DRL)…
Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…