Abstract
The present study investigates the adsorption and dissociation reaction pathways of boric acid, B(OH)3, and the reaction kinetic descriptors on NiO(001) and ZrO2(111) surfaces. Density functional theory is employed for ground-state calculations, while the nudged elastic band method is used for obtaining reaction barriers. Strong electron correlations in the case of NiO are included using the DFT + U approach. Adsorption of boric acid on clean ZrO2(111) is found to be more favorable compared with that on NiO(001), in agreement with prior experiments. Dissociative adsorption is observed to dominate over molecular adsorption in the case of ZrO2(111), whereas NiO(001) favors molecular adsorption. The most stable configuration for B(OH)3 on NiO(001) is a hydrogen-bonded molecular structure, Nis-(OH)B(OH)(OH)···Os (s = surface atom), with an adsorption energy of −0.74 eV. On ZrO2(111), a single O–H dissociated structure, Zrs-(O)B(OH)(HO)-Zrs + Os-H, with an adsorption energy of −1.61 eV, is the most stable....
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
