Computational Analysis of the Early Stage of Cuprous Oxide Sulphidation : A Top-Down Process

• The initial steps of Cu2O sulphidation to Cu2S have been studied using plane-wave density functional theory at the PBE-D3+U level of sophistication. Surface adsorption and dissociation of H2S and H2O, as well as the replacement reaction of lattice oxygen with sulphur, have been investigated for the most stable (111) and (100) surface facets under oxygen-lean conditions. We find that the (100) surface is more susceptible to sulphidation than the (111) surface, promoting both H2S adsorption, dissociation and the continued oxygen–sulphur replacement. The results presented in this proceeding bridge previous results from high-vacuum experiments on ideal surface to more realistic corrosion conditions and set the grounds for future mechanistic studies. Potential implications on the long-term final disposal of spent nuclear fuel are discussed.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

Density functional theory

sulphidation

cuprite (Cu2O)

corrosion

water (H2O)

hydrogen sulphide (H2S)

nuclear waste disposal

chalcocite (Cu2S)

Teknisk materialvetenskap

Materials Science and Engineering

Kemi

Chemistry

Teoretisk kemi och biologi

Theoretical Chemistry and Biology

Publikations- och innehållstyp

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