Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping

Hitler Louis; Kelechi Chukwuemeka; Ernest C Agwamba; Hewa Y Abdullah; Anthony M S Pembere

doi:10.1016/j.jmgm.2023.108551

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO₂ trapping

J Mol Graph Model. 2023 Nov:124:108551. doi: 10.1016/j.jmgm.2023.108551. Epub 2023 Jun 29.

Authors

Hitler Louis¹, Kelechi Chukwuemeka², Ernest C Agwamba³, Hewa Y Abdullah⁴, Anthony M S Pembere⁵

Affiliations

¹ Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Faculty of Allied Health Sciences, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam, 603103, Tamil Nadu, India. Electronic address: louismuzong@gmail.com.
² Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemical Sciences, Clifford University, Owerrinta, Nigeria.
³ Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemistry, Covenant University, Ota, Nigeria.
⁴ Physics Education Department, Tishk International University, Erbil, Iraq.
⁵ Department of Chemical Sciences, Jaramogi Odinga University of Science and Technology, Bondo, Kenya.

PMID: 37399776
DOI: 10.1016/j.jmgm.2023.108551

Abstract

In view of the numerous environmental hazards and health challenges linked to sulfur (iv) oxide (SO₂), an indirect greenhouse gas, and the resultant need to develop efficient gas nanosensor devices, this research had as its principal focus on the theoretical evaluation of the gas sensing potential of metals: Ag, Au and Cu functionalized silicon-doped quantum dots (Si@QD) for the detection and adsorption of SO₂ gas investigated using the first-principles density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2-SVP level of theory. Eight (8) possible adsorption modes: SO₂_O_Si@QD, SO₂_O_Ag_Si@QD, SO₂_O_Au_Si@QD, SO₂_O_Cu_Si@QD, SO₂_S_Si@QD, SO₂_S_Ag_Si@QD, SO₂_S_Au_Si@QD, and SO₂_S_Cu_Si@QD were considered based on SO₂ interactions with the studied materials at the -S and -O sites of the SO₂ molecule. The counterpoise correction (BSSE) showed that five of the eight interactions had favorable E_{ad + BSSE} values ranging from -0.31 to -1.98 eV. All the eight interactions were observed to be thermodynamically favorable with ΔG and ΔH ranging from -129.01 to -200.24 kcal/mol and -158.26 to -229.73 kcal/mol respectively. Results from the topology analysis reveal that van der Waals forces occurred the greatest at the gas-sensor interphase while SO₂_S_ Cu_Si@QD is predicted to have the highest sensing potency based on the conductivity and recovery time estimations. These results confirm the potential efficient feasibility of real-world device application of the metals (Ag, Au, Cu) functionalized Si-doped QDs.

Keywords: Adsorption; DFT; Metals; SO(2); Sensor; Si-doped quantum dots.

MeSH terms

Graphite*
Metals
Nanostructures*
Quantum Dots*
Silicon

Substances

Graphite
Silicon
Metals