Abstract
Electronic structure modeling is carried out for bulk Pd–H system with implications for certain surface effects and hydrogen transport. The calculation is performed under the framework of density functional theory. The results provide new insight into the charge state of H inside Pd. The H is slightly negatively charged over the composition range studied, and the negative charge around the proton increases with an increasing loading of hydrogen. By studying the behavior of H at the “bridging” site, which is important to surface and transport phenomena, this paper helps to explain why the effective charge observed in H drift experiments is different from the static charge state.
Sign-in/Register to access full text options 
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.
