相关论文: Cathodic Carbon Chemically Adsorbs Carbon Dioxide:…
We systematically analyze total reaction cross sections of carbon isotopes with N=6--16 on a $^{12}$C target for wide range of incident energy. The intrinsic structure of the carbon isotope is described by a Slater determinant generated…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
It is now accepted that gigatonnes of Carbon Dioxide Removal (CDR) from the atmosphere are needed to avoid the threat of catastrophic climate change. Direct Air Capture (DAC) is a promising scalable CDR with a relatively small environmental…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
With the recent radioastronomical detection of cis-trans-carbonic acid (H$_2$CO$_3$) in a molecular cloud toward the galactic center, the more stable but currently unobserved cis-cis conformer is shown here to have strong IR features. While…
Reactive magnesium oxide (MgO)-based cement (RMC) can play a key role in carbon capture processes. However, knowledge on the driving forces that control the degree of carbonation and hydration and rate of reactions in this system remains…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the general gradient approximation. Formic acid adsorption on…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Understanding the similarities and differences of the long term impact of different carbon dioxide removal (CDR) techniques is essential in determining the most effective and sustainable strategies to mitigate climate change. In particular,…
Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile…
Carbon nanostructures are promising materials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate description of the interfacial interactions is mandatory to…
Hydrogen storage by physisorption in carbon based materials is hindered by low adsorption energies. In the last decade doping of carbon materials with alkali, earth alkali or other metal atoms was proposed as a means to enhance adsorption…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
This technical note describes the FluidFlower concept, a new laboratory infrastructure for geological carbon storage research. The highly controlled and adjustable system produces a strikingly visual physical ground truth of studied…
Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…
Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC…
This paper investigates quantum dots (QDs), which are miniature semiconductor structures with remarkable optical and electrical properties due to quantum confinement processes. Traditional QDs, such as CdTe, have been extensively…