Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces

Meredith Fields, Charlie Tsai, Leanne D. Chen, Frank Abild-Pedersen, Jens K. Nørskov, Karen Chan*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.

Original languageEnglish
JournalACS Catalysis
Volume7
Issue number4
Pages (from-to)2528-2534
Number of pages7
ISSN2155-5435
DOIs
Publication statusPublished - 2017
Externally publishedYes

Keywords

  • Density functional theory
  • Electrocatalysis
  • MoP
  • Phosphides
  • Scaling relationship

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