{
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      "name": "CC0 1.0 Universal",
      "url": "https://creativecommons.org/publicdomain/zero/1.0",
      "description": "To the extent possible under law, all copyright and related or neighbouring rights have been waived worldwide to the data made available through this API."
    },
    "documentation": "https://doi.org/10.5281/zenodo.14918287",
    "release_date": "2025-08-20T00:00:00",
    "funder": "https://doi.org/10.13039/501100003246",
    "ror_id": "https://ror.org/04jsz6e67",
    "date": "2026-11-05T00:00:00",
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  "projects": [
    {
      "project_id": "SG-07-280",
      "title": "Six-dimensional quantum dynamics calculations on H2 + Cu(111).",
      "funding_scheme_id": 2266,
      "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2007 EW",
      "department": "Exacte en Natuurwetenschappen",
      "sub_department": "Exacte Wetenschappen",
      "start_date": "2007-02-16T00:00:00",
      "end_date": "2009-12-07T00:00:00",
      "reporting_year": 2007,
      "summary_nl": "The H2 + Cu(111) system represents the experimentally most studied dissociation reaction of hydrogen on a metal surface. Detailed quantitative experimental results are available on the (simultaneous) influence of the collision energy, the H2 initial rovibrational state, and the molecule?s initial orientation, on reaction. In addition, detailed and quantitative experimental results are available on rotationally and vibrationally inelastic scattering. This makes the H2 + Cu(111) system a benchmark system for theoretical studies addressing the validity of the Born-Oppenheimer approximation and the accuracy of density functional theory (DFT) for activated hydrogen-metal surface reactions, which is relevant to hetergeneous catalysis. However, a theoretical study employing an accurately fitted potential energy surface (PES) to well converged DFT data is so far lacking, and a satisfactory comparison of theory to experiment has not yet been carried out for the system considered. We have recently developed an accurate PES, and preliminary, semi-quantitative quasi-classical trajectory calculations suggest the PES to give an accurate description of reaction. We now want to perform quantitative quantum dynamical calculations to confirm the accuracy of the PES for reaction, and to determine whether the PES also yields accurate results for rotationally and vibrationally inelastic scattering. The calculations needed for this purpose require massive amounts of computation time on a massively parallel computer with fast inter-processor communication. For these reasons, we are applying for a Dutch Computing Challenge grant, incorporating 1.3 million TERAS hours and the reservation of enough partitions to carry out the calculations in 5-6 months.",
      "summary_en": "The H2 + Cu(111) system represents the experimentally most studied dissociation reaction of hydrogen on a metal surface. Detailed quantitative experimental results are available on the (simultaneous) influence of the collision energy, the H2 initial rovibrational state, and the molecule?s initial orientation, on reaction. In addition, detailed and quantitative experimental results are available on rotationally and vibrationally inelastic scattering. This makes the H2 + Cu(111) system a benchmark system for theoretical studies addressing the validity of the Born-Oppenheimer approximation and the accuracy of density functional theory (DFT) for activated hydrogen-metal surface reactions, which is relevant to hetergeneous catalysis. However, a theoretical study employing an accurately fitted potential energy surface (PES) to well converged DFT data is so far lacking, and a satisfactory comparison of theory to experiment has not yet been carried out for the system considered. We have recently developed an accurate PES, and preliminary, semi-quantitative quasi-classical trajectory calculations suggest the PES to give an accurate description of reaction. We now want to perform quantitative quantum dynamical calculations to confirm the accuracy of the PES for reaction, and to determine whether the PES also yields accurate results for rotationally and vibrationally inelastic scattering. The calculations needed for this purpose require massive amounts of computation time on a massively parallel computer with fast inter-processor communication. For these reasons, we are applying for a Dutch Computing Challenge grant, incorporating 1.3 million TERAS hours and the reservation of enough partitions to carry out the calculations in 5-6 months.",
      "project_members": [
        {
          "role": "Project leader",
          "member_id": 187893,
          "last_name": "Kroes",
          "degree_pre_nominal": "prof. dr.",
          "initials": "G.J.",
          "first_name": "Geert-Jan",
          "organisation": "Universiteit Leiden||Faculteit der Wiskunde en Natuurwetenschappen||Gorlaeus Laboratorium",
          "organisation_id": 76826,
          "ror": "https://ror.org/027bh9e22",
          "active": false
        },
        {
          "role": "Main Applicant",
          "member_id": 187893,
          "last_name": "Kroes",
          "degree_pre_nominal": "prof. dr.",
          "initials": "G.J.",
          "first_name": "Geert-Jan",
          "organisation": "Universiteit Leiden||Universiteitsbureau||Wetenschapsvoorlichting",
          "organisation_id": 79730,
          "ror": "https://ror.org/027bh9e22",
          "active": true
        }
      ]
    }
  ]
}