The detection of NH3 with M&B40 (M = Be, Mg) clusters
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The M&B40 (M = Be, Mg) clusters as a potential sensor for NH3 pollutant detection were investigated with density functional theory (DFT) calculations. The considerable adsorption energy and charge transfers suggest the chemisorption between the M&B40 (M = Be, Mg) and NH3 molecule. The strong interaction between M&B40 (M = Be, Mg) and NH3 molecule is derived from the direct orbital overlaps between M and N atoms in NH3 molecule. According to the magnitude order of the variation of electrical conductivity, we found that Mg&B40 cluster is more feasible as a promising sensor for NH3 pollutant than Be&B40 cluster.
KeywordsBe&B40 and Mg&B40 clusters DFT NH3 Gas sensor
This work is supported by the Project of Education Department in Sichuan Province (No. 15ZB0006).
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