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Alumina graphene catalytic condenser for programmable solid acids
Precise control of electron density at catalyst active sites enables regulation of surface
chemistry for the optimal rate and selectivity to products. Here, an ultrathin catalytic film of …
chemistry for the optimal rate and selectivity to products. Here, an ultrathin catalytic film of …
DockOnSurf: a python code for the high-throughput screening of flexible molecules adsorbed on surfaces
We present the open-source python package DockOnSurf which automates the generation
and optimization of low-energy adsorption configurations of molecules on extended surfaces …
and optimization of low-energy adsorption configurations of molecules on extended surfaces …
Photocorrosion of hematite photoanodes in neutral and alkaline electrolytes
Photoelectrochemical (PEC) water splitting is a promising energy conversion technology
based on the harvesting of sunlight to produce green hydrogen. One of the major challenges …
based on the harvesting of sunlight to produce green hydrogen. One of the major challenges …
High temperature corrosion in various grades of vegetable and waste oils used for bio-fuel production
F Andari, J Kittel, J Fernandes, N Godin… - Corrosion …, 2022 - Elsevier
Corrosion experiments were conducted at 220° C in vegetable and waste oils used to
produce biofuels. Industrial oils and model solutions with controlled concentrations of free …
produce biofuels. Industrial oils and model solutions with controlled concentrations of free …
Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface
Controlling the adsorption/desorption of molecules at the solid/water interface is central to a
wide range of fields, from catalysis to batteries. For instance, adsorbing alcohols at the …
wide range of fields, from catalysis to batteries. For instance, adsorbing alcohols at the …
[HTML][HTML] Digging into the friction reduction mechanism of organic friction modifiers on steel surfaces: Chains packing vs. molecule–metal interactions
We present a study of five commercially available Organic Friction Modifiers (OFMs) that
combines micro-Infrared reflection absorption spectroscopy (IRRAS), classical MD, and …
combines micro-Infrared reflection absorption spectroscopy (IRRAS), classical MD, and …
Atomic-scale modelling of organic matter in soil: adsorption of organic molecules and biopolymers on the hydroxylated α-Al2O3 (0001) surface
Binding of organic molecules on oxide mineral surfaces is a key process which impacts the
fertility and stability of soils. Aluminium oxide and hydroxide minerals are known to strongly …
fertility and stability of soils. Aluminium oxide and hydroxide minerals are known to strongly …
Modelling the strength of mineral–organic binding: organic molecules on the α-Al 2 O 3 (0001) surface
Organic carbon (OC) is an essential component of soil. Sorption of OC to oxide mineral
surfaces is a key process in soil preservation due to its ability to protect OC from microbial …
surfaces is a key process in soil preservation due to its ability to protect OC from microbial …
Removal of ammonia and manganese from groundwater by Ni-doped MnOx filter columns started by natural oxidation method vs chemical oxidation method
B Yang, Y Cheng, T Huang, G Wen - Journal of Water Process Engineering, 2024 - Elsevier
In this study, two methods of chemical oxidation process (COP) and natural oxidation
process (NOP) were adopted to start the manganese oxide (MnOx) filter columns for …
process (NOP) were adopted to start the manganese oxide (MnOx) filter columns for …
Transferable Gaussian attractive potentials for organic/oxide interfaces
Organic/oxide interfaces play an important role in many areas of chemistry and in particular
for lubrication and corrosion. Molecular dynamics simulations are the method of choice for …
for lubrication and corrosion. Molecular dynamics simulations are the method of choice for …