Introducing Brønsted acid sites to accelerate the bridging-oxygen ...
网页2022年8月18日 · The electrochemical, in-situ and ex-situ X-ray spectroscopic and theoretical studies proved that: these W-O bri-Ru bridging oxygen sites increased the mobility of protons on the catalyst...
Oxygen Evolution Reaction on the Fe3O4(001) Surface: …
网页2021年8月18日 · We discovered that both terminal oxygen and bridging oxygen atoms can participate in the reaction and that the two surface structures considered, DBT and SCV, behave quite differently. The DBT promotes OER via the terminal oxygen, and the potential-determining step is the dehydrogenation of the *OH group.
Reconstructed Ir‒O‒Mo species with strong Brønsted ... - Nature
网页2023年7月12日 · Herein, we use the high-valence Mo modulated orthorhombic Pr 3 Ir 1−x Mo x O 7 as model to activate lattice oxygen and cations, achieving directional and accelerated surface reconstruction to...
Theoretical insights into the surface physics and chemistry of …
网页2020年5月27日 · A stoichiometric or slightly reduced rutile TiO 2 (110) surface remains largely unreconstructed and exposes low-lying five-coordinated Ti rows (Ti 5C sites) and higher-lying bridging O rows (O...
Diffusion of oxygen vacancies formed at the anatase (101) surface…
网页2023年3月16日 · Here, we aim to understand +2 charge and neutral vacancy diffusion on anatase (101) surface using 72- and 216-atom surface slabs employing a semilocal density functional and the Hubbard model. The activation-relaxation technique nouveau coupled with quantum espresso is used to investigate the activated mechanisms responsible for …
Rapid proton exchange between surface bridging hydroxyls …
网页2020年11月15日 · The most likely adsorption sites for protons are bridging oxygen atoms on the TiO 2 surface; hence, bridging hydroxyl groups (OH B) would be formed by proton adsorption. With surface healing, the ζ potential of TiO 2 became more positive (Fig. 6 a), indicating that more protons
Oxygen-vacancy mediated adsorption and reactions of molecular oxygen …
网页2005年10月18日 · On a partially reduced surface, the dissociative adsorption is energetically preferred, with one of the resulting oxygen atoms filling the original oxygen vacancy, while the other is in between two neighboring Zn atoms, forming a bridging oxygen adatom. This bridging oxygen may diffuse along the Zn-O dimer row and capture and fill another ...
Oxygen Evolution Reaction on the Fe3O4(001) Surface: …
网页We then address the stability in electrochemical environments, and we investigate the OER mechanism, considering reaction paths involving both terminal and bridging oxygen atoms. We find that different surface reconstructions can promote OER via different reaction sites and potential-determining steps, albeit with a similar energy cost.
Differentiating between Acidic and Basic Surface Hydroxyls on …
网页2023年1月10日 · Fluoride substitution shows that extra acidic bridging OH are selectively created on rutile, while the surface OH density remains constant for P25. These observations suggest near-surface Ti 3+ are highly related to surface bridging OH, presumably the former increasing the electron density of the bridging oxygen to form more of the latter. We ...
Oxygen Evolution Reaction on the Fe3O4(001) Surface: …
网页Doping magnetite surfaces with transition-metal atoms is a promising strategy to improve the catalytic performance toward the oxygen evolution reaction (OER), which governs the overall efficiency of …