### Abstract

There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several unrelaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen.

Language | English (US) |
---|---|

Title of host publication | International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 |

Pages | 345-355 |

Number of pages | 11 |

Volume | 1 |

State | Published - 2013 |

Event | International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 - Sun Valley, ID, United States Duration: May 5 2013 → May 9 2013 |

### Other

Other | International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 |
---|---|

Country | United States |

City | Sun Valley, ID |

Period | 5/5/13 → 5/9/13 |

### Fingerprint

### Keywords

- Chemisorption
- Gamma-uranium
- NWChem
- Oxidative corrosion
- Surface chemistry

### ASJC Scopus subject areas

- Nuclear Energy and Engineering
- Applied Mathematics

### Cite this

*International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013*(Vol. 1, pp. 345-355)

**DFT modeling of adsorption onto uranium metal using large-scale parallel computing.** / Davis, Neal; Rizwan-Uddin.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

*International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013.*vol. 1, pp. 345-355, International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013, Sun Valley, ID, United States, 5/5/13.

}

TY - GEN

T1 - DFT modeling of adsorption onto uranium metal using large-scale parallel computing

AU - Davis,Neal

AU - Rizwan-Uddin,

PY - 2013

Y1 - 2013

N2 - There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several unrelaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen.

AB - There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several unrelaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen.

KW - Chemisorption

KW - Gamma-uranium

KW - NWChem

KW - Oxidative corrosion

KW - Surface chemistry

UR - http://www.scopus.com/inward/record.url?scp=84883415287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84883415287&partnerID=8YFLogxK

M3 - Conference contribution

SN - 9781627486439

VL - 1

SP - 345

EP - 355

BT - International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013

ER -