Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419512" target="_blank" >RIV/00216208:11310/20:10419512 - isvavai.cz</a>
Výsledek na webu
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=F_lZbMSFIq" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=F_lZbMSFIq</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.apsusc.2020.145392" target="_blank" >10.1016/j.apsusc.2020.145392</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study
Popis výsledku v původním jazyce
There are increasing concerns about the environmental impact of rising atmospheric carbon dioxide (CO2) concentrations, thus it is necessary to develop new materials and technologies for efficient CO2 capture and conversion. In this work, we investigated CO2 capture on different metal embedded graphynes (M-GYs) under different charge states via density functional theory (DFT) calculations. It was found that the neutral Ti, V, Cr and Mn embedded GYs could effectively capture CO2 molecules, and the adsorption energy of CO2 was dramatically enhanced on negatively charged M-GYs. The process of CO2 capture/release on Fe or Co embedded GY occurs spontaneously once extra electrons are introduced/removed. Therefore, Fe- and Co-GYs are promising materials for reversible efficient CO2 storage. Ti-GY has the largest CO2 adsorption capacity. By comparing the adsorption of CO2 by non-noble metals and noble metals, it is found that non-noble metals are more conducive to large-scale practical application for CO2 capture due to their high sensitivity to CO2 and low cost. This investigation provides valuable information for designing reusable CO2 storage materials.
Název v anglickém jazyce
Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study
Popis výsledku anglicky
There are increasing concerns about the environmental impact of rising atmospheric carbon dioxide (CO2) concentrations, thus it is necessary to develop new materials and technologies for efficient CO2 capture and conversion. In this work, we investigated CO2 capture on different metal embedded graphynes (M-GYs) under different charge states via density functional theory (DFT) calculations. It was found that the neutral Ti, V, Cr and Mn embedded GYs could effectively capture CO2 molecules, and the adsorption energy of CO2 was dramatically enhanced on negatively charged M-GYs. The process of CO2 capture/release on Fe or Co embedded GY occurs spontaneously once extra electrons are introduced/removed. Therefore, Fe- and Co-GYs are promising materials for reversible efficient CO2 storage. Ti-GY has the largest CO2 adsorption capacity. By comparing the adsorption of CO2 by non-noble metals and noble metals, it is found that non-noble metals are more conducive to large-scale practical application for CO2 capture due to their high sensitivity to CO2 and low cost. This investigation provides valuable information for designing reusable CO2 storage materials.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Applied Surface Science
ISSN
0169-4332
e-ISSN
—
Svazek periodika
509
Číslo periodika v rámci svazku
April
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
8
Strana od-do
145392
Kód UT WoS článku
000514827600004
EID výsledku v databázi Scopus
2-s2.0-85078539308