Phosphorus doping of carbon-based materials for single atom catalysis

Identifier:  TFG:2625

Handle: https://hdl.handle.net/20.500.11797/TFG2625

Authors:  Ruiz Ferrando, Andrea

Abstract:
p-block-doping has been used as a powerful tool to tune electronic properties of carbon-based materials for a great variety of applications. However, phosphorus doped carbons are poorly explored, particularly as single-atom-catalyst scaffolds. In this work, Density Functional Theory is employed to compare different phosphorus-doped carbon-based materials as supports for single atom catalysis. Computed X-ray Photoelectron Spectroscopy shifts are presented and show the possibility of chemically different P or Pd atoms exhibiting similar shifts. The potential activity of P-doped-carbon supported Pd single atoms has been discussed in terms of the Projected Density of States. This work demonstrates the viability of some phosphorus-doped carbon-based materials to be used as single atom scaffolds and opens up the possibility of bridging homogeneous and heterogeneous catalysis to improve catalytic performance.