Theoretical study of the interaction between metallic fission products and defective graphite

DFT Study of Cs/Sr/Ag Adsorption on Defective Matrix Graphite

“…In this work, the calculated interlayer binding energy of 49 meV/ atom is fairly close to theoretical calculated value of 48 meV/ atom [31] and the experimental measured value of 43 ± 5 meV/atom [32]. Without van der Waals correction and using the PW91 exchange-correlation (XC) function as in the previous study [16,21], the calculated interlayer binding energy is − 15 meV, which is much smaller than the experimental and theoretical values.…”

“…e atoms in the lower portion of the supercell is repeated periodically along x-and y-directions, while a 15Å vacuum space was applied in the top portion of the supercell to exclude interactions between adjacent slabs. For all models considered, the plane-wave cutoff energy was set to 400 eV by [21]. e atomic poisons within the supercell were fully relaxed until the maximal forces were less than 0.02 eV/Å.…”

“…Figure 4 shows the corresponding atomic geometry structures of Cs, Sr, and Ag adsorbing on different types of matrix graphite surfaces. Luo et al [16], Xia et al [21], and Amft et al [40] et al believe that Cs, Sr, and Ag atoms prefer the hollow region (H site) at the center of the carbon hexagon for perfect graphite surface, while they prefer the defect region for defective graphite surface. Kuzenkova et al showed that the interaction between graphene oxide (GO) and radionuclides takes place on the small holes or vacancy defects in the GO sheets [41].…”

“…e results show that the graphite surface with single vacancy has stronger adsorption capacity for fission products. Xia et al [21] further studied the adsorption and diffusion mechanism of metallic fission products (Cs, Sr, and Ag atoms) on the defective graphite surface with double vacancy and Stone--Wales defect by using DFT method. It can be seen from the above that the adsorption behavior of fission products on vacancy defects has been studied, but the interstitial defects have not been fully understood yet.…”

Modified Graphene Sheets as Promising Cathode Catalysts for Li–O2 Batteries: A First-Principles Study

“…By analyzing the optimized structures, the lattice parameters of B-SWG, N-SWG, and BN-SWG are 9.83, 9.74, and 9.78 Å, respectively. Furthermore, the formation energies ( E f ) of SWG, B-SWG, N-SWG, and BN-SWG are 4.00, 3.42, 4.25, and 2.28 eV, respectively, consistent with previous theoretical investigations . Among all the catalytic substrates, BN-SWG has the lowest formation energy, indicating its high feasibility to be available in experiments.…”