Related papers: CO2-Activation and Enhanced Capture by C6Li6: A De…
Glucose oxidation is a key reaction in biosensing and energy conversion, with anodized copper electrodes showing great potential as catalysts for its enhancement. This study explores the relationship between anodization parameters and…
In carbon capture and sequestration, building an effective monitoring method is a crucial step to detect and respond to CO2 leakage. CO2 leakage detection methods rely on geophysical observations and monitoring sensor network. However,…
Experimental results on the thermal desorption of benzene (C6H6) from amorphous silica (SiO2) are presented. The amorphous SiO2 substrate was imaged using atomic force microscopy (AFM), revealing a surface morphology reminiscent of that of…
We report our new observations of redshifted carbon monoxide emission from six z~6 quasars, using the PdBI. CO (6-5) or (5-4) line emission was detected in all six sources. Together with two other previous CO detections, these observations…
The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C6N6) with embedded Mn atom (Mn-C6N6) is investigated under the influence of external environment using density functional theory. Our results show that…
Interstellar CO2 is an important reservoir of carbon and oxygen, and one of the major constituents of the icy mantles of dust grains, but it is not observable directly in the cold gas because has no permanent dipole moment. Its protonated…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
Density functional calculations of the electronic structure are used to elucidate the bonding of Li$_3$AlH$_6$. It is found that this material is best described as ionic, and in particular that the [AlH$_6$]$^{3-}$ units are not reasonably…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…
A complex rare-earth rich aluminoborosilicate glass has been proved to be a good candidate for the immobilization of new high level radioactive wastes. A simplified seven-oxides composition of this glass was selected for this study. In this…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
The effect of humidity on the cooperative adsorption of CO2 from air on amine appended metal organic frameworks is studied both experimentally and theoretically. Breakthrough experiments show that at low relative humidities there is an…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Carbon containing molecules in cold molecular clouds show various levels of isotopic fractionation through multiple observations. To understand such effects, we have developed a new gas-grain chemical model with updated 13C fractionation…
Co-based superalloys in the Co-Al-W system exhibit coherent L12 Co3(Al,W) \gamma' precipitates in an fcc Co \gamma matrix, analogous to Ni3Al in Ni-based systems. Unlike Ni3Al however, experimental observations of Co3(Al,W) suggest that it…
We present a detailed analysis of a H$_2$-rich, extremely strong intervening Damped Ly-$\alpha$ Absorption system (DLA) at $z_{\rm abs}=2.786$ towards the quasar J$\,$0843+0221, observed with the Ultraviolet and Visual Echelle Spectrograph…
Porous heteroatom-doped carbons are desirable for catalytic reactions due to their tunable physicochemical properties, low cost and metal-free nature. Herein, we introduce a facile general bottom-up strategy, so-called "cooking carbon in a…