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Global warming is seen as a drastic environmental problem nowadays. Carbon dioxide (CO 2 ) concentration in the Earth's atmosphere is linked to the average temperature on the surface of the planet. Carbon capture and storage is an important…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset…
Density functional theory (DFT) can be quite advantageous in advancing the field of catalysis because of the microscopic insights it provides, and thus can guide experimental searches of novel catalysts. Several recent works have…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Carbon quantum dots (CQDs) are a promising material for electronic applications due to their easy fabrication and interesting semiconductor properties. Further, CQDs exhibit quantum confinement and charging effects, which may lead not only…
The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
The adsorption and desorption of carbon dioxide (CO2) molecule by alkaline earth metal (AEM) (Mg+2, Ca+2, Sr+2 and Ba+2) functionalized on graphitic boron nitride (g-B4N3) nanosheet have been analyzed by using density functional theory…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the…
The interaction of carbon atoms with solid carbon monoxide (CO) is a fundamental process in astrochemistry, influencing the formation of complex organic molecules in interstellar environments. This study investigates the adsorption and…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
Polyurethane (PU) and its numerous fine-tuned derivatives are widely employed as CO2 scavengers thanks to (1) physisorption and (2) functionalization of the PU backbone with other CO2 sorbents. In the present work, it has been unraveled why…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
The energy absorption on nanometer scale is vital for many bio and chemical systems. We report here that a two times amplification in absorption efficiency can be achieved by water molecules confined in carbon nanotubes with small radius,…
Carbon dioxide is a vital gas for life on Earth, a waste product of human activities, and widely used in agriculture and industry. Its accurate sensing is therefore of great interest. Optical sensors exploiting the mid-infrared light…
Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on…
The increase in anthropogenic carbon dioxide (CO$_2$) emissions has exacerbated the deterioration of the global environment, which should be controlled to achieve carbon neutrality. Central to the core goal of achieving carbon neutrality is…