Research on the removal mechanism of antimony on α-MnO2 nanorod in aqueous solution: DFT + U method

Promoting the Generation of Active Oxygen over Ag-Modified Nanoflower-like α-MnO2 for Soot Oxidation: Experimental and DFT Studies

“…Moreover, 5.0 × 10 −4 and 1.0 × 10 −4 eV/atom were addressed for energy tolerances and self-consistent field. 38 Convergence tests of the calculation parameters were performed and also confirmed by the literature. 39 We defined surface energies (γ) as…”

“…The final atomic sites were determined by the criteria of the convergence, where the force, stress, and displacement on every relaxed single atom were lower than 0.1 eV/Å, 0.2 GPa, and 0.005 Å, respectively. Moreover, 5.0 × 10 –4 and 1.0 × 10 –4 eV/atom were addressed for energy tolerances and self-consistent field . Convergence tests of the calculation parameters were performed and also confirmed by the literature .…”

“…DFT calculation was performed using the CASTEP program package . The Perdew–Burke–Ernzerhof approximation, based on the generalized gradient approximation, was used in the calculations .…”

“…DFT calculation was performed using the CASTEP program package. 38 The Perdew−Burke−Ernzerhof approximation, based on the generalized gradient approximation, was used in the calculations. 39 The lattice parameters of α-MnO 2 were a = b = 9.922 Å and c = 2.904 Å along the tetragonal space group I4/m.…”

Nanometer Effect Promoting Arsenic Removal on α-MnO2 Nano-surface in Aqueous Solution: DFT+U Research

“…Experimental studies also show that some Mn 3+ ions are resolved from matrix MnO2 surface layer in the removing reaction of arsenic ions (Ge et al 2016), which will lead to weight loss of MnO2 nanomaterials. In this paper, we have proved to study desorption thermodynamics (Li et al 2018;Zheng et al 2017). The results are shown in Fig…”