Analyzing Interpolation Distances in Photocatalytic Materials

Analyzing Interpolation Distances in Photocatalytic Materials


(1) Sean M. Stafford, Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI, 48824, USA;

(2) Alexander Aduenko, Moscow Institute of Physics and Technology, Moscow, Russia;

(3) Marcus Djokic, Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI, 48824, USA;

(4) Yu-Hsiu Lin, Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI, 48824, USA;

(5) Jose L. Mendoza-Cortes, Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI, 48824, USA (Email: [email protected]).

Abstract and Introduction

SALSA- (S)ubstitution, (A)pproximation, Evo(L)utionary (S)earch, and (A)B-Initio Calculations

SALSA Applied to Photocatalytic Water-splitting

Discussion

Methods

Conclusions, Data Availability Statement and References

Appendix: Supplementary Material

Appendix: Supplementary Material

1. Hybrid Compound Enumeration and Max Unit Cell Size

2. Interpolation Distance Analysis

The four highest φox compounds with low-Eg and high-Eg, respectively are Ag2Te, Ag2Se, PbSe, and PbTe; and AgBr, TiO2, AgCl, and CuCl, ordered by their total interpolation distance. These eight account for nearly 70% of interpolation distance. SnO2, Cu2S, and PbS also make significant, albeit lesser contributions to interpolation.

3. Miscellaneous Additional Candidate Compound Data

4. Price Calculation

We estimated a price (USD/kg) for final structures in Table III by performing a weighted sum of component elements prices. The component elements prices were weighted by fractional composition of the final structures. These elemental prices were found in technical reports.27–31

5. Initial Compound Distribution

FIG. 8. A closer look at the obstacles to achieving photo-catalytic water-splitting as regions of property space. Part (a) provides an overview. Parts (b)-(e) partition the initial band gap-redox space into regions of problematic qualities. Points representing compounds that fall into this segment are emphasized. They are projected onto the segmenting plane and the offending values are provided where space allows. Perspective is indicated by the eye symbol by the diagram. * (d) uses approximately the same perspective as (a). Parts (b) and (d) look at redox potentials that are too high and too low, respectively. Parts (c) and (e) look at band gaps that are too large and too small, respectively.FIG. 8. A closer look at the obstacles to achieving photo-catalytic water-splitting as regions of property space. Part (a) provides an overview. Parts (b)-(e) partition the initial band gap-redox space into regions of problematic qualities. Points representing compounds that fall into this segment are emphasized. They are projected onto the segmenting plane and the offending values are provided where space allows. Perspective is indicated by the eye symbol by the diagram. * (d) uses approximately the same perspective as (a). Parts (b) and (d) look at redox potentials that are too high and too low, respectively. Parts (c) and (e) look at band gaps that are too large and too small, respectively.

6. CIFs for Optimized Final Structures



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