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The use of chemical warfare agents (CWAs) in modern warfare cannot be disregarded due to their ease of use and potential for large-scale incapacitation. An effective countermeasure involves the physical adsorption of these agents,…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
Large-scale applications are waiting for an optimal CO2 scavenger to reinforce CCS and CCU technologies. We herein introduce and succinctly validate a new philosophy of capturing gaseous CO2 by negatively-charged carbonaceous structures.…
Multi-component alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
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…
Although numerous investigations reveal the gas physisorption characteristics of porous materials and a variety of theories have also established to describe gas physisorption during the past century, the essence of physisorption behavior…
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…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
Physisorption or chemisorption from dilute polymer solutions often entails irreversible polymer-surface bonding. We present a theory of the non-equilibrium layers which result. While the density profile and loop distribution are the same as…
Direct air capture of carbon dioxide (CO$_2$) is one of the most promising strategies to mitigate rising atmospheric CO$_2$ levels. Among various techniques, adsorption using porous materials is a viable method for extracting CO$_2$ from…
Energy demands of modern society require efficient means of energy conversion and storage. Nanocarbons have been identified as versatile materials which combine many desirable properties, allowing them to be used in electrochemical power…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al-CO…
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…
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…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized…