Structures of multinuclear U(vi) species on the hydroxylated α-SiO2(001) surface: insights from DFT calculations

Author:

Gao Pengyuan123ORCID,Jin Qiang12,Chen Zongyuan12,Wang Dongqi4,Tournassat Christophe35,Guo Zhijun12ORCID

Affiliation:

1. Radiochemistry Laboratory, School of Nuclear Science and Technology, Lanzhou University, 730000 Lanzhou, China

2. MOE Frontiers Science Center for Rare Isotopes, Lanzhou University, 730000 Lanzhou, China

3. Institut des Sciences de la Terre d’Orléans, Université d’Orléans-CNRS-BRGM, Orléans 45071, France

4. State Key Laboratory of Fine Chemicals, Liaoning Key Laboratory for Catalytic Conversion of Carbon Resources, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

5. Earth and Environmental Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Abstract

The structures, energetics, and mechanism of three multinuclear U(vi) species adsorbed onto the α-SiO2(001) surface were investigated using density functional theory calculations.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

China Scholarship Council

Horizon 2020 Framework Programme

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

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