Unveiling the Structural and Electronic Properties of the B-Nb₂O₅ Surfaces and Their Interaction with H₂O and H₂O₂

Abstract

Niobium pentoxide (Nb2O5), also known as niobia, has been applied in several areas among others in heterogeneous catalysis. This is due to both its high acidity (Brönsted acid and Lewis acid sites) and its Lewis acid sites tolerant to water. The structure and morphology of these sites present tunable quantity and strength; however, little attention has been given to its polymorphic forms and reactivity. In this work, the surface properties of stoichiometric B phase (B-Nb2O5), including the cleavage surfaces, structural, energetic, and electronic properties, and chemical reactivity toward water (H2O) and hydrogen peroxide (H2O2), by means of periodic density functional theory (DFT), have been studied through DFT calculations. An initial investigation was carried out to determine cleavage surface of the B-Nb2O5. Our results show that the B-Nb2O5 (010)-2 surface is the most stable (surface energy 0.52 J m–2) of the surfaces studied. Projected density of state (PDOS) analysis showed that the niobium atom is a Lewis acid site. When H2O was adsorbed on the (010)-2 surface, the molecular adsorption was the most stable under Nb site. However, the results showed that both dissociative and molecular mechanisms must be present on the surface, although the dissociative one to a lesser extent. When H2O2 was adsorbed on the (010)-2 surface, the calculated adsorption energies showed that the preferred site for H2O2 adsorption is the Nb, with adsorption energy of 1.63 eV, which resulted in the formation of a hydrosuperoxo (HO2 –) species. However, the HO2 –, O2 2–, and H2O2 species may exist in equilibrium on the (010)-2 surface due to small difference between their adsorption energies (up to 0.14 eV).

Selective Catalytic Reduction of NOx by CO over Doubly Promoted MeMo/Nb2O5 Catalysts (Me = Pt, Ni, or Co)

“…Eventually, all the available PtOx nanoparticles on Nb2O5 surface act catalyzing the reaction along with the high conversions at higher temperatures. This is probably due to either the adsorption of CO by Pt sites and NOx decomposition, in line with the literature reports for SCR reactions [14,34].…”

The influence of semiconducting properties of passive films on the cavitation erosion resistance of a NbN nanoceramic coating

“…As listed in Table S1 in the Supplemental material, discrepancies of the optimized lattice constants for the two compounds are less than 1% deviated from the available experimental data reported by others [54] , [55] , suggesting that the computational parameters used here are reasonable. Because the rutile TiO 2 (1 1 0) and B-Nb 2 O 5 (0 1 0) surfaces are the thermodynamically most stable crystal faces for these compounds, they were chosen as the surface models for the passive films [56] . As indicated in Fig.…”

3d Transition‐Metal‐Mediated Columbite Nanocatalysts for Decentralized Electrosynthesis of Hydrogen Peroxide

“…[ 20 ] Alternatively, niobium pentoxide (Nb 2 O 5 ) also shows catalytic activity toward H 2 O 2 . [ 17,21 ] Niobium (Nb) is a low‐cost metal with a price of around US$40 kg −1 , which is well suited as a catalyst for broad adoption to cut down production costs. We envision that it may be possible to tailor Nb's d‐electron distributions using transition metals to create high‐performance Nb‐based catalysts for the electrosynthesis of H 2 O 2 .…”