期刊论文

Zhang, Ning;Zeng, Dewen

英文

Chemical Physics

0301-0104

2018

502

77-86

10.1016/j.chemphys.2018.01.009

Fig. 1 illustrates the accumulating averages of vertical energy gaps with selected values of the coupling parameter η values for different acid sites of WO3(H2O)3, WO2(OH)2(H2O)2 and WO3(OH)−, respectively. As shown in the Figure, the convergence of the average energy gaps could be reached, in most cases, within 15 ps. Table 3 lists the derived free energy values and pKas. The deprotonated sites of the WO3(H2O)3 configuration are represented by H2O ligands. The calculated acidity constant is

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In this work, we apply static density functional theory (DFT) calculations, as well as classical and first-principles molecular dynamics (FPMD) simulations, using the free-energy perturbation method to study the protonation ability, active site and structures of W(VI) and Mo(VI) in acidic aqueous solution. Using FPMD simulations, utilizing the pKa's calculation technique, we concluded that the octahedral WO2(OH)(2)(H2O)(2) is the true formula for tungstic acid (H2WO4), and the hydroxyl ligands are the acidic site. This aqueous structure of H2WO4 is analogous to the previously reported structur...