Details

Autor(en) / Beteiligte

• Bandara, KND
• Jayathilaka, KMDC
• Jayanetti, JKDS
• Dissanayake, DP

Titel

PBE+U-D2 study on facet selective gas adsorption and methane activation over oxygen terminated Cu2O surfaces

Ist Teil von

• Applied surface science, 2023-06, Vol.623, p.157018, Article 157018

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •Density functional theory calculations (PBE + U + D2) have been performed to estimate adsorption energies of carbon dioxide, water, methane and oxygen on oxygen terminated surfaces of cuprous oxide.•In general, Water adsorbs more strongly on Cu2O (111) than on Cu2O (100).•The activation energy of C–H bond cleavage of surface adsorbed CH4 on Cu2O (100) is less than that on Cu2O (111).•The increased hydrophobicity of Cu2O (100) makes it possible for this surface to recover quickly after sensing hydrocarbons. It has been reported that Cu2O (100) is a better surface for sensing hydrocarbons compared to Cu2O (111). In order to understand the facet selectivity in hydrocarbon sensing, density functional theory calculations were performed to obtain adsorption energies of CO2, H2O, CH4 and O2 on oxygen terminated cuprous oxide surfaces and the activation energy for C–H bond dissociation. It was observed that Cu2O (111) surface has a high affinity towards H2O and CO2. Further, it was found that the activation energy for H3C-H bond dissociation on Cu2O (100) is significantly lower than that on Cu2O (111). Increased hydrophobicity and low activation energy for CH3-H bond breaking makes Cu2O (100) a better sensing surface for hydrocarbons.