相关论文: Cathodic Carbon Chemically Adsorbs Carbon Dioxide:…
Transition metal carbides have sparked unprecedented enthusiasm as high-performance catalysts in recent years. Still, the catalytic properties of copper (Cu) carbide remain unexplored. By introducing subsurface carbon (C) to Cu(111),…
As a flammable and explosive industrial gas, C2H2 gas detection is necessary and significant. Herein, highly sensitive C2H2 gas sensor was initially fabricated by carbon-decorated SnO2 nanoparticles, which was prepared using CVD method with…
Environmental issues such as the wastewater have influenced each aspect of our lives. Coupling the existing remediation solutions with exploring new functional carbon nanomaterials (e.g. carbon nanotube, graphene oxide, graphene) by various…
Direct air capture (DAC) of carbon dioxide is a critical technology for mitigating climate change, but current materials face limitations in efficiency and scalability. We discover novel DAC materials using a combined machine learning (ML)…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
The rapid advancement of quantum hardware brings a host of research opportunities and the potential for quantum advantages across numerous fields. In this landscape, quantum circuit simulations serve as an indispensable tool by emulating…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
C2CNT (Carbon dioxide to carbon nanotube) cement plants have been introduced and analyzed which provide a significant economic incentive to eliminate the massive CO2 greenhouse gas emissions of current plants and serves as a template for…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
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…
Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…
This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
CO2 conversion into value-added products has gained significant interest over the few last years, as the greenhouse gas concentrations constantly increase due to anthropogenic activities. Here we report on experiments for CO2 conversion by…
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…