Theoretical Investigation of CO2 Adsorption and Dissociation on Low ...
Mar 28, 2018 · In this work, we systematically investigated the CO 2 adsorption and dissociation on low index surfaces of different transition metals by Density Functional Theory (DFT) …
Electrochemical CO2 reduction on graphdiyne: a DFT study
Jan 9, 2021 · Graphdiyne, a new member of the 2D carbon family, has exhibited interesting physiochemical properties attracting academic attention. Its π-conjugated structure with …
DFT study of CO2 adsorption properties on pristine, vacancy …
Oct 1, 2021 · Through DFT calculation, the adsorption properties, geometry changes and charge transfer of CO 2 molecule on pristine graphene (PG), vacancy defect graphene (VG) and …
Experimental, RSM modelling, and DFT simulation of CO2 …
Jun 12, 2024 · Response Surface Methodology (RSM) is employed to optimize process parameters for maximizing CO 2 adsorption capacity. The study considers temperature, …
DFT-Based Study for the Enhancement of CO2 Adsorption on …
Feb 21, 2023 · In this study, the adsorption behavior of CO2 on BC3 nanosheets under an external elec. field was explored based on d. functional theory (DFT). CO2 experienced a …
DFT Modeling of CO2 Adsorption and HCOO• Group ... - ACS …
Feb 17, 2022 · Because the conversion reaction starts from the formation of HCOO •, the density functional theory (DFT) model was established in this study to investigate the micromechanism …
DFT study on CO2 capture using boron, nitrogen, and phosphorus …
May 29, 2024 · Burning fossil fuels emits a significant amount of CO 2, causing climate change concerns. CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes …
[2504.15710] Prediction of CO2 reduction reaction intermediates …
5 hours ago · The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate …
Investigating CO2 electro-reduction mechanisms: DFT insight into …
Sep 13, 2024 · Employing density functional theory calculations, we thoroughly explore the electrocatalytic pathway of CO 2 reduction alongside the competing hydrogen evolution reaction.
Boosting CO2 reduction catalyzed by tetragonal metal …
Converting carbon dioxide into higher-value fuels is one of the most promising strategies to overcome the dilemma caused by rising global energy demands and impending climate …