Density functional theory study on the mechanism of CO sensing on Cu2O (111) surface: Influence of the pre-adsorbed oxygen atom
Source abstract
Abstract
Abstract The adsorption of CO molecule on the Cu 2 O (1 1 1) surface with or without pre-adsorbed oxygen atom (O ad ) has been investigated using density functional theory calculation. Calculations show that the adsorption of O ad causes obvious changes in the electronic structure and charge distribution of Cu 2 O with a charge transfer of 0.48 e from substrate to O ad . On the perfect Cu 2 O (1 1 1) surface, the one-fold coordinated copper (Cu 1c ) atom is the most favorable site for the adsorption of CO with a charge transfer of 0.414 e from CO molecule to substrate. Moreover, it is found that the adsorption of CO on the O pre-adsorbed Cu 2 O (1 1 1) surface is strengthened. The adsorbed CO molecule tends to interact with O ad atom and release the electrons trapped by the oxygen adatom back to the substrate, resulting in a significant charge variation (0.619 e ). All these findings indicate that Cu 2 O would be a good candidate for the detection of CO gas.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Copper-based nanomaterials and applications · ZnO doping and properties · Gas Sensing Nanomaterials and Sensors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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