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Keywords = carboxylated graphene nanoribbons

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13 pages, 4663 KiB  
Article
Carboxylated Graphene Nanoribbons for Highly-Selective Ammonia Gas Sensors: Ab Initio Study
by Pavel V. Barkov and Olga E. Glukhova
Chemosensors 2021, 9(4), 84; https://doi.org/10.3390/chemosensors9040084 - 18 Apr 2021
Cited by 8 | Viewed by 3593
Abstract
The character and degree of influence of carboxylic acid groups (COOH) on the sensory properties (particularly on the chemoresistive response) of a gas sensor based on zigzag and armchair graphene nanoribbons are shown. Using density functional theory (DFT) calculations, it is found that [...] Read more.
The character and degree of influence of carboxylic acid groups (COOH) on the sensory properties (particularly on the chemoresistive response) of a gas sensor based on zigzag and armchair graphene nanoribbons are shown. Using density functional theory (DFT) calculations, it is found that it is more promising to use a carboxylated zigzag nanoribbon as a sensor element. The chemoresistive response of these nanoribbons is higher than uncarboxylated and carboxylated nanoribbons. It is also revealed that the wet nanoribbon reacts more noticeably to the adsorption of ammonia. In this case, carboxyl groups primarily attract water molecules, which are energetically favorable to land precisely on these regions and then on the nanoribbon’s basal surface. Moreover, the COOH groups with water are adsorption centers for ammonia molecules. That is, the carboxylated zigzag nanoribbon can be the most promising. Full article
(This article belongs to the Special Issue Gustatory and Olfactory Sensing Technologies and Applications)
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