Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene

This study aimed to investigate the H 2 S molecule adsorption on the pristine and X-doped phosphorene (X = first-row transition metal) using DFT+U method. The doping of X atoms on the phosphorene has been evaluated from energetic and electronics aspects. The binding energy values and the results of...

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Veröffentlicht in:	Journal of molecular modeling 2021-06, Vol.27 (6), p.181-181, Article 181
Hauptverfasser:	Molaei, Masoumeh, Alipour, Saeid, Targholi, Ehsan, Farahati, Razieh, Mousavi-Khoshdel, S. Morteza
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Energy value Hydrogen sulfide Iron Molecular Medicine Original Paper Phosphorene Scandium Theoretical and Computational Chemistry Titanium Transition metals Vanadium
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Zusammenfassung:	This study aimed to investigate the H 2 S molecule adsorption on the pristine and X-doped phosphorene (X = first-row transition metal) using DFT+U method. The doping of X atoms on the phosphorene has been evaluated from energetic and electronics aspects. The binding energy values and the results of projected density of states (PDOS) analysis revealed that Ti-, V-, Fe-, and Sc-doped phosphorene have more capability to adsorb H 2 S molecule in comparison with other systems. Moreover, the cohesive energy values showed that these (Ti, V, Fe, and Sc) doped surfaces are also energetically feasible. Graphical abstract
ISSN:	1610-2940 0948-5023
DOI:	10.1007/s00894-021-04787-0