Identifying the active nickel sites and hydrogen species in the phosphosulfide overlayer on the Ni 2 P hydrotreating catalyst: a DFT-D3 study

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Alba Beatriz Vidal, José Luis Peña-Mena, Rafael Añez, David S. Coll, Oscar Hurtado-Aular, Aníbal Sierraalta, Joaquin Brito
DOI: 10.1039/d6cp00205f
Cited by: 0
References: 51

Abstract

DFT calculations and an atomistic thermodynamic approach were employed to identify the active Ni sites and determine the chemical nature of the H species in the phosphosulfide overlayer formed on the (0001) and (101̄0) surfaces of the Ni 2 P catalyst.

Fields of Study & Subjects

Catalysis and Hydrodesulfurization Studies Catalysts for Methane Reforming Nanomaterials for catalytic reactions

Publication details

Journal / source
Physical Chemistry Chemical Physics
Volume
28
Issue
12
Pages
7331–7343
Publication date
1 January 2026
Language
EN