Cart (Loading....) | Create Account
Close category search window
 

A Density Functional Investigation on C Atom Adsorbed on Ni (111) Surface in the Steam Reforming of Acetic Acid

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $13
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

4 Author(s)
Changqing Dong ; Nat. Eng. Lab. for Biomass Power Generation Equip., North China Electr. Power Univ., Beijing, China ; Lu An ; Yongping Yang ; Junjiao Zhang

The adsorption modes of C on the clean Ni (111) surface had been investigated by first principles Density Functional Theory (DFT) within a periodic slab model and the generalized gradient approximation. The threefold hep and fee hollow sites on Ni (111) surface were preferred to be adsorbed strongly by the C atom with chemisorptions energy of-6.89 eV and -6.81 eV. The calculated binding energies had been compared with the previous experimental and theoretical results and good agreement was found. The local density of states (LDOS) showed that the formation of adsorption bonding was mainly due to the mixing between the carbon 2p and Ni 3d orbitals. The analysis of charge density difference and Mulliken population suggested that there were a net charge flow of electrons from the Ni surface to C atom induced by the adsorption.

Published in:

Power and Energy Engineering Conference (APPEEC), 2010 Asia-Pacific

Date of Conference:

28-31 March 2010

Need Help?


IEEE Advancing Technology for Humanity About IEEE Xplore | Contact | Help | Terms of Use | Nondiscrimination Policy | Site Map | Privacy & Opting Out of Cookies

A not-for-profit organization, IEEE is the world's largest professional association for the advancement of technology.
© Copyright 2014 IEEE - All rights reserved. Use of this web site signifies your agreement to the terms and conditions.