Journal
SCIENCE ADVANCES
Volume 3, Issue 6, Pages -Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/sciadv.1603210
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Funding
- U.S. Department of Energy (DOE) at Lawrence Livermore National Laboratory [DE-AC52-07A27344]
- Lawrence Fellowship
- Midwest Integrated Center for Computational Materials (MICCoM)
- DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [5J-30161-0010A]
- Deutsche Forschungsgemeinschaft [SE 2253/3-1]
- NSF [CHE-1301465]
- DOE/Basic Energy Sciences [DE-SC0008938]
- Argonne Leadership Computing Facility [DE-AC02-06CH11357]
- U.S. Department of Energy (DOE) [DE-SC0008938] Funding Source: U.S. Department of Energy (DOE)
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1301465] Funding Source: National Science Foundation
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Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.
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