We apply for allocation at the HPC2N HPC clusters as part of an on-going project for assessment of long-term corrosion behavior of copper during its intended use as an encapsulating material in the disposal of spent nuclear fuel in Sweden. More specifically, this part of the project aims to compute and compare the energetic barriers for H2O and H2S decomposition on Cu and Cu2S surfaces. This will be carried out in order to determine the most likely active species in the cathodic corrosion reaction under the prevailing conditions of the waste disposal. Our results will than be used in the parameterization of reactive transport models for assessing the overall corrosion behavior of the copper waste canister. Accurate and reliable results for the H2O and H2S decomposition barriers require periodic DFT calculations. These calculations are computationally demanding and hence motivate the use of HPC resources.
Although we intend to apply our results in the assessment of the nuclear waste management, the results will be of interest in other areas such as heterogeneous catalysis, solar energy harnessing and energy materials.