摘要
The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation(GGA)and local density approximation(LDA)pseudo-potentials.It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV(GGA),while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero(GGA)and 0.45 eV(LDA).Electronic structure analysis reveals that Sr donates its partial electrons of the 4𝑝and 5𝑠states to the graphite substrate,while Ag on graphite is a physical adsorption without any electron transfer.
基金
Supported by the National Science and Technology Major Project of China under Grant No 2008ZX06901
the National Natural Science Foundation of China under Grant No 50871057
the Independent Research and Development Fund of Tsinghua University under Grant No 20111080982
the Beijing Key Lab of Fine Ceramics Opening Fund under Grant No 2012200110.
