Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe2P Polymorphs

Kong, Seongyoung; Singh, Prashant; Sarkar, Arka; Viswanathan, Gayatri; Kolen’ko, Yury V.; Mudryk, Yaroslav; Johnson, Duane D.; Kovnir, Kirill

doi:10.1021/acs.chemmater.3c03003

Title: Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe₂P Polymorphs

Journal Article · Wed Jan 24 00:00:00 EST 2024 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.3c03003· OSTI ID:2309758

Kong, Seongyoung ^[1]; Singh, Prashant ^[2]; Sarkar, Arka ^[1];

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Ames Lab., and Iowa State Univ., Ames, IA (United States)
Ames Laboratory (AMES), Ames, IA (United States)
International Iberian Nanotechnology Laboratory, Braga (Portugal)

Iron phosphide (Fe₂P) crystallizes in its own hexagonal crystal structure type (h-Fe₂P). As found in meteorites, orthorhombic polymorph (o-Fe₂P) was originally reported as a high-temperature and high-pressure phase. Recently, o-Fe₂P was described as being stable at ambient pressure, yet no synthetic methods were developed for single-crystal growth or single-phase bulk powder synthesis. Here, we report a successful method for growing o-Fe₂P single crystals and synthesizing phase-pure polycrystalline samples using tin-flux. In situ powder X-ray diffraction studies showed that the phase transition from o-Fe₂P to h-Fe₂P occurs at about 873 K, and below that temperature, the formation of the o-Fe₂P phase is favored thermodynamically rather than kinetically. Systematic comparison of transport, magnetic, and electrocatalytic properties of both h-Fe₂P and o-Fe₂P phases showed a substantial impact of the crystal structure on properties. The orthorhombic structural distortion resulted in considerable changes in magnetic properties, with the o-Fe₂P phase exhibiting a 60% lower Fe magnetic moment and a substantially higher ferromagnetic Curie temperature than h-Fe₂P. Further, electrochemical measurements toward the hydrogen evolution reaction in acidic media showed that the o-Fe₂P phase requires an 80 mV lower overpotential than the h-Fe₂P phase to generate a current density of -10 mA/cm², and their electronic structures suggest that the higher density of states at the Fermi energy is the origin of superior catalytic activity in o-Fe₂P.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; AC02-07CH11358; 1955456

OSTI ID:: 2309758

Report Number(s):: IS-J-11,266

Journal Information:: Chemistry of Materials, Vol. 36, Issue 3; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Polymorphism of boron phosphide: theoretical investigation and experimental assessment Solozhenko, Vladimir L.; Matar, Samir F. Journal of Materials Chemistry C, Vol. 10, Issue 10 https://doi.org/10.1039/D2TC00363E	journal	January 2022
Novel Fe₂P/graphitized carbon yolk/shell octahedra for high-efficiency hydrogen production and lithium storage Yang, Jiao; Ouyang, Ya; Zhang, Huijuan Journal of Materials Chemistry A, Vol. 4, Issue 25 https://doi.org/10.1039/C6TA03501A	journal	January 2016

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Elements
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Title: Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe2P Polymorphs

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Title: Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe₂P Polymorphs