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Enhancement of greenhouse gas adsorption on the new α‐type reconstructed structure of two‐dimensional borophene via biaxial strain engineering
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AbstractThe adsorption of CO, CO2, and N2O on a newly found α‐type reconstructed form of borophene was investigated via density functional theory calculations. It is revealed that the new α‐type reconstructed borophene structure consists of several large holes, and has the same order of stability as the predicted α1‐borophene in Wu et al. On the pristine reconstructed borophene case, CO and CO2 adsorb moderately and weakly, respectively. Interestingly, N2O spontaneously dissociated on the α‐type reconstructed borophene. Upon the application of biaxial strain, especially at 10%, the adsorption of CO and CO2 on the reconstructed borophene becomes significantly enhanced, and this is attributed to changes in the density of states near the Fermi level of the reconstructed borophene.
Title: Enhancement of greenhouse gas adsorption on the new α‐type reconstructed structure of two‐dimensional borophene via biaxial strain engineering
Description:
AbstractThe adsorption of CO, CO2, and N2O on a newly found α‐type reconstructed form of borophene was investigated via density functional theory calculations.
It is revealed that the new α‐type reconstructed borophene structure consists of several large holes, and has the same order of stability as the predicted α1‐borophene in Wu et al.
On the pristine reconstructed borophene case, CO and CO2 adsorb moderately and weakly, respectively.
Interestingly, N2O spontaneously dissociated on the α‐type reconstructed borophene.
Upon the application of biaxial strain, especially at 10%, the adsorption of CO and CO2 on the reconstructed borophene becomes significantly enhanced, and this is attributed to changes in the density of states near the Fermi level of the reconstructed borophene.
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