相关论文: CO2-Activation and Enhanced Capture by C6Li6: A De…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
Oriented external electric fields (OEEFs) offer a unique opportunity to tune certain activity of molecules by orienting the alignment of the electric field along the specific axis. The second-order NLO response of hexalithiobenzene (C6Li6)…
As the global deployment of carbon capture and sequestration (CCS) technology intensifies in the fight against climate change, it becomes increasingly imperative to establish robust monitoring and detection mechanisms for potential…
One of the aspects currently holding back commercial scale deployment of carbon capture and storage (CCS) is an accurate understanding of the thermodynamic behaviour of carbon dioxide and relevant impurities during the pipeline transport…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
Dissolution of CO$_2$ in water followed by the subsequent hydrolysis reactions is of great importance to the global carbon cycle, and carbon capture and storage. Despite enormous previous studies, the reactions are still not fully…
Topological semimetals with protected surface states mark a new paradigm of research beyond the early landmarks of band-structure engineering, allowing fabrication of efficient catalyst to harness the rich metallic surface states to…
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…
Carbon Dioxide (CO2) is one of the most important greenhouse gases after water vapor (H2O) which plays significant role in the climate process. Accurate space-based measurement of CO2 is of great significance in inferring the location of…
We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to…
We use an open, hourly-resolved, networked model of the European energy system to investigate the storage requirements under decreasing CO$_2$ emissions targets and several sector-coupling scenarios. For the power system, significant…
In carbon capture and sequestration, developing effective monitoring methods is needed to detect and respond to CO2 leakage. CO2 leakage detection methods rely on geophysical observations and monitoring sensor network. However, traditional…
CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear. Molecular dynamics calculations on the ultraviolet photodissociation of different…