Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations

• Published in: Journal of molecular modeling Vol. 25; no. 4; pp. 94 - 12
• Main Authors: Comparán Padilla, Víctor Eduardo, Romero de la Cruz, María Teresa, Ávila Alvarado, Yuliana Elizabeth, García Díaz, Reyes, Rodríguez García, Carlos Eduardo, Hernández Cocoletzi, Gregorio
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.04.2019; Springer Nature B.V
• Subjects: Adsorption; Ammonia; Characterization and Evaluation of Materials; Chemisorption; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Electronic properties; Energy gap; Gas sensors; Graphene; Hydrogen; Hydrogen sulfide; Mathematical analysis; Molecular Medicine; Organic chemistry; Original Paper; Phosphorus; Silicon; Theoretical and Computational Chemistry; Unit cell; Density functional theory; Gas sensor; Adsorption; Graphene; Doped
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-019-3974-y

Studies of hydrogen sulfide (H 2 S) and ammonia (NH 3 ) adsorption on phosphorus (P) and silicon (Si) doped graphene are performed by ab initio calculations using the periodic density functional theory (DFT). The P and Si incorporation in graphene distorts the unit cell altering the bond lengths and angles. Unlike the pristine, the phosphorus-doped graphene shows a metallic behavior, and the silicon-doped graphene is a semiconductor with an energy gap of 0.25 eV. Moreover, the electronic properties of phosphorus-doped graphene may change with the adsorption of hydrogen sulfide and ammonia. However, the silicon-doped graphene only shows changes with the adsorption of hydrogen sulfide. In addition, the silicon-doped graphene exhibits chemisorption when interacting with ammonia. According to the obtained results, phosphorus-doped graphene is suitable as a gas sensor of hydrogen sulfide and ammonia, in contrast with the silicon-doped structure, which may be used as a sensor of hydrogen sulfide. Graphical Abstract Ammonia adsorption on Si-doped graphene