Hydrogen adsorption trends on Al-doped Ni 2 P surfaces for optimal catalyst design
No Thumbnail Available
Access rights
openAccess
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal
View/Open full text file from the Research portal
View publication in the Research portal
View/Open full text file from the Research portal
Author
Date
2018
Major/Subject
Mcode
Degree programme
Language
en
Pages
7
13785-13791
13785-13791
Series
Physical Chemistry Chemical Physics, Volume 20, issue 20
Abstract
Nanoparticles of nickel phosphide are promising materials to replace the currently used rare Pt-group metals at cathode-side electrodes in devices for electrochemical hydrogen production. Chemical modification by doping can be used to fine-tune the electrocatalytic activity, but this path requires theoretical, atomic-level support which has not been widely available for Ni-P. We present a density functional theory analysis of Al-doped Ni2P surfaces to identify structural motifs that could contribute to the improved behavior of the catalyst. Based on the formation energies of substitutionally Al-doped Ni sublattices, we find doping to take place preferably at the topmost layers. The Ni-Ni bridge and the P-top sites are the optimal ones in terms of hydrogen bonding energies. The Ni-Ni bridge site is not present on pristine surfaces but is a consequence of Al doping and provides a candidate to explain the experimentally observed high activities in doped Ni-P nanoparticles. Similar structural motifs can be recommended to be engineered for other Ni-P structures for improved electrocatalytic activity.Description
Keywords
Other note
Citation
Hakala , M & Laasonen , K 2018 , ' Hydrogen adsorption trends on Al-doped Ni 2 P surfaces for optimal catalyst design ' , Physical Chemistry Chemical Physics , vol. 20 , no. 20 , pp. 13785-13791 . https://doi.org/10.1039/c8cp00927a
