First principle investigation of H<sub>2</sub>Se, H<sub>2</sub>Te and PH<sub>3</sub> sensing based on graphene oxide
<p dir="ltr">Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used to detect hydrogen selenide (H<sub>2</sub...
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2020
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إضافة وسم
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| الملخص: | <p dir="ltr">Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used to detect hydrogen selenide (H<sub>2</sub>Se), hydrogen telluride (H<sub>2</sub>Te), and phosphine (PH<sub>3</sub>) molecules based on Atomistic ToolKit Virtual NanoLab (ATK-VNL) package. The adsorption energy (E<sub>ads</sub>), adsorption distance (<i>D</i>), charge transfer (Δ<i>Q</i>), density of states (DOS), and band structure have been investigated to confirm the adsorption of H<sub>2</sub>Se, H<sub>2</sub>Te, and PH<sub>3</sub> on the surface of G, G–O, G–OH, and G–O–OH systems. The results of G revealed highest (E<sub>ads</sub>) for the case of H<sub>2</sub>Te with −0.143 eV. After the functionalization of G surface, the adsorption parameters reflected an improvement due to the presence of the functional groups. Particularly, the highest adsorption energy was found between G–O system and H<sub>2</sub>Se gas with (E<sub>ads</sub>) of −0.319 eV. The smallest adsorption distance was found between G–OH system and H<sub>2</sub>Se gas. The highest charge transfer was found for the case of H<sub>2</sub>Se gas adsorbed on G–O–OH system. By thorough comparison of the adsorption energy, adsorption distance, and charge transfer between G, G–O, G–OH, and G–O–OH systems and the three gases, G–O–OH system can be considered as a potential sensor for H<sub>2</sub>Se gas.</p><h2>Other Information</h2><p dir="ltr">Published in: Physics Letters A<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.physleta.2020.126775" target="_blank">https://dx.doi.org/10.1016/j.physleta.2020.126775</a></p> |
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