Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
Collection
For ¥0.57 per day, unlimited downloads CREATE MEMBERSHIP Download

toTop

If you have any feedback, Please follow the official account to submit feedback.

Turn on your phone and scan

home > search >

A theoretical study of the H2O and H2S chemisorption on Cu2O(111)

Author:
Maurizio Casarin   Chiara Maccato   Nicola Vigato   Andrea Vittadini  


Journal:
Applied Surface Science


Issue Date:
1999


Abstract(summary):

Density functional theory coupled to the molecular cluster approach has been used to study the bonding of two Bronsted acids (H 2X, X=O and S) to the Cu 2O(111) non-polar surface. Both molecular and dissociative chemisorption have been considered. The interaction between surface Cu(I) Lewis acid sites and the nucleophilic X end of the undissociated H 2X has been investigated for different molecular orientations, i.e., with the molecular plane either perpendicular (atop perp) or parallel (atop par) to the surface. As far as the dissociative chemisorption is concerned, both partial and total deprotonation of H 2X have been considered. For both acids, the atop par chemisorption corresponds to the absolute minimum, even if the partial deprotonation of H 2S is found isoenergetic to H 2 S atop par


Page:
164-168


VIEW PDF

The preview is over

If you wish to continue, please create your membership or download this.

Create Membership

Similar Literature

Submit Feedback

This function is a member function, members do not limit the number of downloads