The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe(II) ions

Arumugam, Krishnamoorthy; Renock, Devon; Becker, Udo

doi:10.1039/c8cp05459b

Title: The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe(II) ions

Journal Article · Tue Feb 26 00:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c8cp05459b· OSTI ID:1529966

^[1]; Renock, Devon ^[2]; Becker, Udo ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)
Dartmouth College, Hanover, NH (United States)

Pyrite, one of the most important minerals to catalyze redox reactions in nature and a bulk low-spin Fe mineral, needs to provide high-spin Fe on surfaces to moderate spin-forbidden transitions. In this work, the spin state of pyrite is investigated using density functional theory (DFT) calculations on cluster and periodic models. The energies of clusters Fe_xS_2x (where x = 4, 8, 16, and 32) were calculated as a function of total spin and different up/down spin configurations. The undercoordinated Fe on surfaces, edges, and corners were found to provide intermediate and high-spin Fe necessary for catalysis. Generally, the lower the crystal field splitting energy (CFSE), Δ, for a particular Fe atom, the higher is the spin density. Pyrite bulk (3D) and surfaces (2D) (+ water to mimic aqueous systems) were examined. The calculated bulk band gap (0.95 eV) is in excellent agreement with previous reports. For the surface, a conducting state is predicted. The calculated CFSE for bulk Fe(II) in pyrite (~2.2 eV) agrees with previous CFT results; due to surface states, this CFSE decreases to ~1 eV on terraces. This study highlights the importance of accurately describing the spin state of pyrite.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: FG02-06ER15783; AC02-05CH11231; EAR1223976; EAR1223600

OSTI ID:: 1529966

Alternate ID(s):: OSTI ID: 1498176

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 12; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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Title: The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe(II) ions

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