Journal
ACS CATALYSIS
Volume 7, Issue 4, Pages 2528-2534Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.6b03403
Keywords
density functional theory; scaling relationship; MoP; phosphides; electrocatalysis
Categories
Funding
- Office of Basic Energy Sciences of the U.S. Department of Energy
- National Science Foundation
Ask authors/readers for more resources
Molybdenum phosphide (MoP), a well-documented catalyst for applications ranging from hydrotreating reactions to electrochemical hydrogen evolution, has yet to be mapped from a more fundamental perspective, particularly in the context of transition-metal scaling relations. In this work, we use periodic density functional theory to extend linear scaling arguments to doped MoP surfaces and understand the behavior of the phosphorus active site. The derived linear relationships for hydrogenated C, N, and O species on a variety of doped surfaces suggest that phosphorus experiences a shift in preferred bond order depending on the degree of hydrogen substitution on the adsorbate molecule. This shift in phosphorus hybridization, dependent on the bond order of the adsorbate to the surface, can result in selective bond weakening or strengthening of chemically similar species. We discuss how this behavior deviates from transition-metal, sulfide, carbide, and nitride scaling relations, and we discuss potential applications in the context of electrochemical reduction reactions.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available