Pd speciation on black phosphorene in a CO and C2H4 atmosphere: a first-principles investigation

Xin Liu, Laike Chen, Yong Wu, Xin Zhang, Gilberte Chambaud, Yu Han, Changgong Meng

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Deposited transition metal clusters and nanoparticles are widely used as catalysts and have long been thought stable in reaction conditions. We investigated the electronic structure and stability of freestanding and black phosphorene supported small Pd clusters containing 1 to 6 atoms in a CO or C2H4 atmosphere by extensive first-principles based calculations. We showed that, driven by the thermodynamics, subnanometric Pd clusters and single Pd atom on phosphorene may evolve for a better balance among metal–metal, metal–support and metal–adsorbate interactions, etc., resulting in atomic dispersion of Pd in reaction conditions. The strong interfacial Pd–P interactions would deform preformed Pd clusters into atomic strips of various lengths with enhanced stability comparable to bulk Pd. The diffusion barriers of terminal Pd atoms in the zigzag direction on phosphorene are small (
Original languageEnglish (US)
JournalPhysical chemistry chemical physics : PCCP
StatePublished - May 23 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-06-09
Acknowledgements: This work was supported by the National Natural Science Foundation of China (No. 21771029, 11811530631, 21573034, 21373036, 21103015 and 21771030). The supercomputer time was supported by the HZWTECH Supercomputing Core Laboratory of King Abdullah University of Science and Technology.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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