An Investigation of Ni2P Single Crystal Surfaces: Structure, Electronic State and Reactivity

Abstract

8Ni2P has demonstrated high catalytic activity for hydrodesulfurization and has 9 recently been employed as a catalyst in a variety of other reactions. We have thoroughly 10 reviewed the literature concerning Ni2P single crystal surfaces, with the aim of 11 determining the relationship between surface structure and catalytic properties. 12Published results to date indicate that Ni2P single crystal surfaces exhibit reconstructed 13 structures, and so the bulk terminated structure may not be stable. We have also 14 reviewed the surface structures and electronic states of (1×1) and reconstructed Ni2P

A DFT study of the adsorption energy and electronic interactions of the SO2 molecule on a CoP hydrotreating catalyst

“…These structures are unlikely to provide chemisorption, and thus support the experimental ndings of P as a resistant component to sulfur poisoning. 18 Much stronger (medium) adsorption energies ranging from À0.8 to À1.8 eV (i.e., 77 to 173 kJ mol À1 ) were found, for instance, for the (111)-Co-Ot, (100)-Co-Ot, and (001)-Co-k congurations, which offer relatively moderate interaction compared to the strongly bonded surfaces. Strong adsorption energies were also obtained for some of the studied facets, irrespective of the molecule orientation, which indicate exothermic binding between the SO 2 molecule and CoP surface.…”

Structure–Activity Relationships for Pt‐Free Metal Phosphide Hydrogen Evolution Electrocatalysts

“…There are only few experimental reports of the surface structure of the model single crystals of metal phosphides . The main reason for this is that such single crystals are not readily available and a collaboration between crystal growers and surface scientists is required.…”

“…There are only few experimental reports of the surfaces tructure of the model single crystals of metal phosphides. [44,45] The main reasonf or this is that such single crystalsa re not readily availablea nd ac ollaboration between crystal growers and surface scientists is required. The main conclusion of the single crystal studies of [0001] and [10-10]s urfaces of Ni 2 Pi st hat the surfacei sd ifferent from regular terminations of the crystal structure.…”

Crystallographic facet selective HER catalysis: exemplified in FeP and NiP2 single crystals

“…Computational 12,13 and experimental 12,[14][15][16] reports have shown specic crystallographic directions of materials can exhibit signicantly different catalytic behaviors, such as the individual facets of the CoPS HER catalyst. Growth and exposure of inefficient catalytic surfaces (facets with specic Millerindexed directions) could account for some (or most) of the discrepancies observed across the literature.…”