Related papers: CO2-Activation and Enhanced Capture by C6Li6: A De…

Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…

The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…

Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…

In recent years, the scientific community has given more and more attention to the issue of climate change and global warming, which is largely attributed to the massive quantity of carbon dioxide emissions. Thus, the demand for a carbon…

We perform a series of repeated CO2 injections in a room-scale physical model of a faulted geological cross-section. Relevant parameters for subsurface carbon sequestration, including multiphase flows, capillary CO2 trapping, dissolution,…

We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…

CO2 capture and storage (CCS) technology is likely to be widely deployed in coming decades in response to major climate and economics drivers: CCS is part of every clean energy pathway that limits global warming to 2C or less and receives…

While molecular quasar absorption systems provide unique probes of the physical and chemical properties of the gas as well as original constraints on fundamental physics and cosmology, their detection remains challenging. Here we present…

We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…

Carbon dioxide (CO2) trapping in capillary networks of reservoir rocks is a pathway to long-term geological storage. At pore scale, the CO2 trapping potential depends on injection pressure, temperature, and the rock's interaction with the…

Direct conversion of carbon dioxide (CO2) to high-energy fuels and high-value chemicals is a fascinating sustainable strategy. For most of the current electrocatalysts for CO2 reduction, however, multi-carbon products are inhibited by large…

The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…

The detection of CO2 on the Jovian satellite Europa by Galileo NIMS and recent mapping of the leading side by JWST has revealed that it is most concentrated in geologically young terrains, and its v3 asymmetric stretch appears as a spectral…

The exploration of topological phases in carbon allotropes offers a fascinating avenue to realize topological devices based on carbon materials. Here, using first-principles calculations, we propose a novel metastable carbon allotrope,…

The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…

Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…

By 2035, the need for battery-grade lithium is expected to quadruple. About half of this lithium is currently sourced from brines and must be converted from a chloride into lithium carbonate (Li2CO3) through a process called softening.…

The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…

Carbon capture and storage (CCS) has emerged as the most effective method to curb the CO2 concentration in the atmosphere. It can store up to 5 billion tons of CO2 per year. To guarantee a safe and economical geological storage, the well…

We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…