Abstract
Preliminary ab initio calculations at the SCF level and beyond are reported for the chemisorption of H 2 and CO at the (001) surface of MgO. It is concluded that the dissociative chemisorption of H 2 requires the presence of defects and that at anion vacancies, V − centres and self-trapped holes the overall process is exothermic in each case. It is predicted to be non-activated at anion vacancies and possibly the same at the other two defects. Binding energies are calculated for the interaction of CO with a non-defective (001) surface of MgO and at impurity ions therein. They range from 2.5 kcal/mole at Al 3+ to 20.8 kcal/mole at Cu 2+ and are shown to be highly sensitive to lattice relaxation of the defective surface.
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.
