First principles studies of oxygen adsorption on the γ-U (1 1 0) surface and influences of Mo doping

Inhibition Mechanism of MgO Addition on High‐Temperature Oxidation of Magnetite: Density Functional Theory and Ab Initio Molecular Dynamics Methods Joint Research and Experimental Verification

“…The partial density of states (PDOS) can be effectively used to study the electron orbital hybridization between the adsorbate and the substrate. [ 27 ] It is very helpful to reveal the adsorption mechanism from the electronic point of view. Figure 12 a,b shows the electronic structure of the partial‐wave state density of oxygen atoms in the Fetet and Feoct‐tet system of the undoped Fe 3 O 4 crystal (111) crystal face after relaxation for 4 ps.…”

“…The partial density of states (PDOS) can be effectively used to study the electron orbital hybridization between the adsorbate and the substrate. [27] It is very helpful to reveal the adsorption mechanism from the electronic point of view. Figure 12a,b shows the electronic structure of the partial-wave state density of oxygen atoms in the Fetet and Feoct-tet system of the undoped Fe the Fetet surface, combined with the relaxation results of the above-mentioned system structure, it can be seen that the 67# and 68# labeled oxygen atoms in the Feoct-tet system have hybridization peaks at the same energy, indicating that the O 2 molecule has strong interaction and no dissociation occurred.…”

DFT Study on Methanol Oxidation Reaction Catalyzed by PtmPdn Alloys

“…According to the Paul Sabatier principle [40], the random PtPd alloy with a 1:1 ratio may possess the best activity for MOR. In addition, as shown in Figure 7, the partial density of states (PDOS) of the methanol molecule and the intermediates adsorbed on the Pt, Pd, PtPd d alloys were comparatively studied, since the DOS can be effectively used to study the hybridization of the electron orbital between the adsorbed substance and the substrate [41]. Though the d orbitals of Pt, PtPd d , and Pd show three sharp peaks and the methanol molecule has two sharp peaks ranging from −4.9 to −1.0 eV, the peaks are mismatched, indicating that only weak physical interactions…”

“…According to the Paul Sabatier principle [40], the random PtPd alloy with a 1:1 ratio may possess the best activity for MOR. In addition, as shown in Figure 7, the partial density of states (PDOS) of the methanol molecule and the intermediates adsorbed on the Pt, Pd, PtPd d alloys were comparatively studied, since the DOS can be effectively used to study the hybridization of the electron orbital between the adsorbed substance and the substrate [41] and the CO species more or less overlap, which means that the electron interaction between these intermediates and catalysts can be observed. For CO adsorption, it can be found that both the s and p orbitals of CO will interact with the d orbital of Pt m Pd n (111) around −7.8 and −5.8 eV since the matched peaks can be observed as shown in Figure 7h,p,x.…”

The dissociation of H2O on the γ-U (110) and (100) surfaces: an ab initio study

“…Qin et al [17] showed that the reactions of the γ-U (001) and (110) surfaces in contact with O 2 by using ab initio molecular dynamics simulations (AIMD) at 1100 K and 1300 K. It has been observed that upon contact with the surface of γ-U, oxygen molecules undergo spontaneous dissociation and occupy energetically favorable hollow sites, and the dissociation of oxygen molecules accelerates with increasing temperature. Tian et al [18,19] investigated the adsorption of O 2 and H 2 O on the γ-U (110) surface using static calculation based on AIMD and DFT, revealing that the short bridge site is the most favorable adsorption site for O atoms on the γ-U (110) surface, and temperature can accelerate O 2 dissociation. Furthermore, they showed that water molecules prefer to be adsorbed parallelly on the top site, and H 2 O easily dissociates on the γ-U (110) surface.…”