Nano-structuring of the surface caused by adsorption of molecules or atoms and by the reaction of surface atoms with adsorbed species are reviewed from a chemistry viewpoint. Self-assembly of adsorbed species is markedly influenced by weak mutual int...
Despite the nowadays available plentitude of strategies to selectively introduce functional surface modification of liposomes, in preclinical research this process is still primarily performed after liposomal preparation utilizing comprised activated...
Playing a significant role in electrochemical energy conversion and storage systems, heteroatom-doped transition metal oxides are key materials for oxygen-involving reactions. Herein, mesoporous surface-sulfurized Fe–Co3O4 nanosheets integrated...
Hafnium oxide (HfO2) is widely recognized as one of the most promising high-k dielectric materials due to its remarkable properties such as high permittivity, wide band gap, and excellent thermal and chemical stability. The atomic layer deposition (A...
While the sonochemical grafting of molecules on silicon hydride surface to form stable Si–C bond via hydrosilylation has been previously described, the susceptibility towards nucleophilic functional groups during the sonochemical reaction process rem...
The adsorption energies and the activation energy barriers for a series of reactions catalyzed by gold surfaces and obtained theoretically through density functional theory (DFT) based calculations were considered to clarify the role of the low coord...
Mixtures of ethanol and methanol being synthesized from CO2 and green H2 can serve as sustainable base chemicals for a number of chemical processes. Amongst these processes, the catalytically supported synthesis of CO2-neutral C4 to C10 alcohols is o...
Reactions at mineral surfaces are central to all geochemical processes. As minerals comprise the rocks of the Earth, the processes occurring at the mineral–aqueous fluid interface control the evolution of the rocks and, hence, the structure of...
Computer simulations of vehicle dynamics become more complex when a vehicle movement takes place on the uneven road surface. In such a case two problems must be solved. The first one concerns a way of road surface modeling, and the second one a way o...
The electrochemical reduction of CO2 is an efficient method to convert CO2 waste into hydrocarbon fuels, among which methanol is the direct liquid fuel in the direct methanol fuel cells (DMFC). Copper is the most widely used catalyst for CO2 reductio...
Understanding the mechanisms of mineral dissolution at the atomic scale is crucial for interpreting geochemical processes in soils and sediments, particularly those involving clay minerals. This study addresses the dissolution of pyrophyllite, a mode...
Monolayered, semiconducting MoS2 and their transition metal dichalcogenides (TMDCs) families are promising and low-cost materials for hydrogen generation through electrolytes (HER, hydrogen evolution reaction) due to their high activities and electro...
The lattice Boltzmann method (LBM) is a finite element and finite volume method for studying the reaction rate, mass diffusion and concentration of species. We are used the LBM to investigate the effect of the Damköhler number (Da) and Reynolds...
In this study, we review photocatalytic reversible surface catalytic reactions driven by localized surface plasmon resonance. Firstly, we briefly introduce the synthesis of 4,4′-dimercaptoazobenzene (DMAB) from 4-nitrobenzenethiol (4NBT) using...
Currently, hydrogen is recognized as the best alternative for fossil fuels because of its sustainable nature and environmentally friendly processing. In this study, hydrogen dissociation reaction is studied theoretically on the transition metal doped...
The design of Pt-based electrocatalysts with high efficiency towards acid oxygen reduction reactions is the priority to promote the development and application of proton exchange membrane fuel cells. Considering that the Pt atoms on the surfaces of t...
Straightforward and versatile surface modification, functionalization and coating have become a significant topic in material sciences. While physical modification suffers from severe drawbacks, such as insufficient stability, chemical induced grafti...
A molten salt reactor is one of the fourth-generation reactors and is considered to be a feasible replacement for current reactors due to their many advantages. However, there are a number of issues that remain; one of which is the corrosion of the m...
Changes in the physical properties of the supercritical CO2 (scCO2) reservoir rock is one of the most important factors in controlling the storage safety at a scCO2 sequestration site. According to recent studies, it is probable that geochemical reac...
Diels–Alder reactions on the surface of nanoparticles allow a thermoreversible functionalization of the nanosized building blocks. We report the synthesis of well-defined magnetite nanoparticles by thermal decomposition reaction and their functionali...
In this study, carbon nanofiber-supported Pd nanoparticles were used in the hydrogenation of cinnamaldehyde and in the dehydrogenation of cinnamyl alcohol. The different graphitisation of the surface of the nanofibers and the amount of oxygen functio...
In this article, the behavior of various Pd ensembles on the PdAg(111) surfaces was systematically investigated for oxygen reduction reaction (ORR) intermediates using density functional theory (DFT) simulation. The Pd monomer on the PdAg(111) surfac...
We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surfac...
This article is focused on investigating the convective magneto-hydrodynamic single-phase flow for comparative analysis of two different base fluids above an exponentially stretchable porous surface under the effect of the chemical reaction. The Buon...
Technological development after the industrial revolution has improved the quality of human life, but global energy consumption continues to increase due to population growth and the development of fossil fuels. Therefore, numerous studies have been...
In this work, we propose a multi-level protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged Elastic Band (NEB) method driven by a cheap electroni...
For Diels–Alder (DA) reactions in solution, an accurate and converged free energy (FE) surface at ab initio (ai) quantum mechanical/molecular mechanical (QM/MM) level is imperative for the understanding of reaction mechanism. However, this comp...
Highly selective etching of silicon nitride (Si3N4) and silicon dioxide (SiO2) has received considerable attention from the semiconductor community owing to its precise patterning and cost efficiency. We investigated the etching selectivity of Si3N4...
Performing chemical functionalization on the surface of nanoparticles underlies their use in applications. Probing that a physicochemical transformation has indeed occurred on a nanoparticles’ surface is rather difficult. For this reason, we pr...
Terminal alkynes, characterized by sp-hybridized carbon atoms at the molecular termini, possess high electron density and exceptional chemical reactivity. These properties make them ideal candidates for the synthesis of one-dimensional molecular wire...
An innovative strategy has been developed to activate the basal planes in molybdenum disulfide (MoS2) to improve their electrocatalytic activity by controlling surface electron accumulation (SEA) through aging, annealing, and nitrogen-plasma treatmen...
The settlements and corresponding soil reactions of a surface raft foundation subjected to vertically uniform load at the sites of granular or cohesive soils have been qualitatively introduced to engineers in the past. This study intends to verify th...
The influence of variable reaction time (tr) on surface/textural properties (surface area, total pore volume, and pore diameter) of carbon-encapsulated magnetite (Fe3O4@C) nanocomposites fabricated by a hydrothermal process at 190 °C for 3, 4, and 5...
The synthesis of a water soluble azo initiators from 2,2’-azodiisobutyronitrile (AIBN) was performed in three steps: reaction of dinitrile with aromatic alcohols in the presence of HCl to form bisiminoesters hydrochlorides which are hydrolyzed to the...
Computational models for multicellular biological systems, in both in vitro and in vivo environments, require solving systems of differential equations to incorporate molecular transport and their reactions such as release, uptake, or decay. Examples...
In this study, a modified Sisko fluid with Buongiorno model effects over a curved surface was considered. The MHD was applied normally to the flow direction, and the effects of chemical reacted and active energy at the curved surface is also discusse...
The present problem addressed the transient behavior of convective heat and mass transfer characteristics across a curved surface under the influence of exothermic catalytic chemical reactions. The governing non-linear mathematical model wastransform...
Developing cost-effective and highly active electrocatalysts for the oxygen evolution reaction (OER) is crucial for advancing sustainable energy applications. High-entropy alloys (HEAs) made from earth-abundant transition metals, thanks to their rema...
The LiNa2 reactive system has recently received great attention in the experimental study of ultracold chemical reactions, but the corresponding theoretical calculations have not been carried out. Here, we report the first globally accurate ground-st...
Highly effective yet affordable non-noble metal catalysts are a key component for advances in hydrogen generation via electrolysis. The synthesis of catalytic heterostructures containing established Ni in combination with surface NiO, Ni(OH)2, and Ni...
Formaldehyde is widely utilized across various industries such as food, textiles, and leather, yet its presence raises significant health concerns due to its irritation and carcinogenicity. Numerous methods have been developed to probe it in solution...
Transition metal borides (TMBs) are promising catalysts for hydrogen evolution reaction (HER). While the commercially available TMBs indicate poor HER performance due to powder electrode and low activity sites density, optimizing commercial TMBs for...
Surface Plasmon Resonance (SPR) is widely used in biological and chemical sensing with fascinating properties. However, the application of SPR to detect trace targets is hampered by non-specific binding and poor signal. A variety of approaches for am...
A novel, simple, and highly sensitive method was developed to detect the concentration of tyrosine-derived azo dye indirectly using silver nanocubes (AgNCs) as a substrate on a super-hydrophobic silver film by surface-enhanced Raman spectroscopy (SER...
Although hydrogen sulfide (H2S) was always a negative factor leading to the reduction of hydrogen permeability of palladium (Pd) membranes, its proper application could result in a positive effect. In this study, pure Pd membranes were firstly reacte...
Invasive intraneural electrodes can control advanced neural-interfaced prostheses in human amputees. Nevertheless, in chronic implants, the progressive formation of a fibrotic capsule can gradually isolate the electrode surface from the surrounding t...
Haze is the phenomenon of visibility degradation caused by extinction effects related to the physicochemical properties of atmospheric particulate matter (APM). Atmosphere heterogeneous reactions can alter the physicochemical properties of APM. There...
Ceria-based catalysts exhibit great activity in catalyzing selective hydrogenation of CO2 to methanol. However, the underlying mechanism of this reaction, especially the generation of active H species, remains unclear. In this work, we performed exte...
The influence of neutron transfer coupling on surface diffuseness has been thoroughly investigated in the study of carbon-induced fusion reactions. Through analysis of experimental measurements using advanced coupled-channel computational frameworks,...
Considering the astounding biomedicine properties of pharmaceutically active drug, 4-aminophenazone, also known as 4-aminoantipyrine, the work reported in this manuscript details the formation of novel cocrystals of rearranged 4-aminophenazone and 4-...
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