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The electrochemical reduction of atmospheric CO$_2$ into high-energy molecules with renewable energy is a promising avenue for energy storage that can take advantage of existing infrastructure especially in areas where sustainable…
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium…
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since…
In this work, we demonstrate high inhibition efficiency of carboxyl carbon quantum dots (CCQDs) for the first time. The as-prepared CCQDs have excellent scale inhibition performance for calcium sulfate and barium sulfate. With static test…
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,…
Developing efficient electrocatalysts for CO$_2$ reduction into value-added products is crucial for the green economy. Inspired by the recent synthesis of Biphenylene (BPH), we have systematically investigated pristine, defective, and…
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture application. These simulations are based on the use of force…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
Insights to the mechanism of CdSe nanoparticle attachment to carbon nanotubes following the hot injection method are discussed. It was observed that the presence of water improves the nanotube coverage while Cl containing media are…
Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
Carbon capture and storage (CCS) technology has been applied successfully in recent decades to reduce carbon emissions and alleviate global warming. In this regard, shale reservoirs present tremendous potential for carbon dioxide (CO2)…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Carbon Quantum dots (CQD's) are nanoscale sp2 hybridized carbon particles. In this work, we present a simple one-step synthesis of CQDs from the electrochemical shredding method and technique to control its size during its growth process. A…
Nitrogen doped graphene and carbon nanotubes are popularly in focus as metal-free electro-catalysts for oxygen reduction reactions (ORR) central to fuel-cells. N doped CNTs have been also reported to chemisorb mutually, promising a route to…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
The search for earth abundant, efficient and stable electrocatalysts that can enable the chemical reduction of CO2 to value-added chemicals and fuels at an industrially relevant scale, is a high priority for the development of a global…
Many chemical reactions involve bond-dissociation. This is also true for reactions at solid surfaces, in which the dissociation step is often limiting but facilitated in comparison to gas phase reaction channels. This work considers…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…