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Electrochemical conversion of CO2 (CO2R) into fuels and chemicals can both reduce CO2 emissions and allow for clean manufacturing in the scenario of significant expansion of renewable power generation. However, large-scale process…
We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
In this feature article, we provide an overview of our research on statistical copolymers as a coating material for metal oxide nanoparticles and surfaces. These copolymers contain functional groups enabling non-covalent binding to oxide…
Adsorption of CO$_2$ on a semiconductor surface is a prerequisite for its photocatalytic reduction. Owing to superior photocorrosion resistance, nontoxicity and suitable band edge positions, TiO$_2$ is considered to be the most efficient…
We study irreversible polymer adsorption from dilute solutions theoretically. Universal features of the resultant non-equilibrium layers are predicted. Two cases are considered, distinguished by the value of the local monomer-surface…
Copper oxide II is a p-type semiconductor that can be used in several applications. Focusing on producing such material using an easy and low-cost technique, we followed an acetate one-pot-like route for producing a polymer precursor…
In graphene based materials, the energy storage capacity is usually improved by rich porous structures with extremely high surface area. By utilizing surface corrugations, this work shows an alternative strategy to activate graphene…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
Using density-functional theory (DFT), we investigate the selectivity of adsorption of CO2 over N2 and CH4 on planar-type B clusters, based on our previous finding of strong chemisorption of CO2 on the B10-13 planar and quasiplanar…
Cooperative adsorption of gases by porous frameworks permits more efficient uptake and removal than does the more usual non-cooperative (Langmuir-type) adsorption. Cooperativity, signaled by a step-like isotherm, is usually attributed to a…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
Conjugated polymers are increasingly used as organic mixed ionic-electronic conductors in electrochemical devices for neuromorphic computing, bioelectronics and energy harvesting. The design of efficient applications relies on high…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
The separation of liquid mixture has been studied for a long time. Separation proceeds based on the difference in physical properties including pore size and electrostatic interaction. Therefore, there are many difficulties in separation of…
The development of carbon dioxide (CO2) scavengers is an acute problem nowadays because of the global warming problem. Many groups around the globe intensively develop new greenhouse gas scavengers. Room-temperature ionic liquids (RTILs)…