Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases

Literature Information

Publication Date 2016-07-11
DOI 10.1039/C6CP02249A
Impact Factor 3.676
Authors

Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, C. Stampfl


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Abstract

Based on density-functional theory and non-equilibrium Green's function calculations, we demonstrate that endohedral metallofullerenes (EMFs) are reactive to open-shell gases, and therefore have the potential application as selective open-shell gas sensors. The adsorption of eight gas species (CO, H2O, H2S, NO2, NO, SO2, O2 and NH3) on three EMFs (M@C60, M = Ca, Na and Sr) shows that the adsorption energies of the EMFs towards NO2 and NO are significantly higher than the closed-shell species. Moreover, the high selectivity appears relatively insensitive to the inserted metal atoms. The calculated current–voltage characteristics of gold-M@C60-gold structures (M = Ca, Na) show that the adsorption of NO2 leads to significant change in conductivity, suggesting a potential application as an EMF gas resistive sensing device.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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