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Title: Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments

Journal Article · · ACS Energy Letters
 [1]; ORCiD logo [2];  [3];  [2];  [4];  [5];  [6];  [7]; ORCiD logo [2]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP); Joint Center for Artificial Photosynthesis, California Institute of Technology
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Temple Univ., Philadelphia, PA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis (JCAP)
  5. California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP); Temple Univ., Philadelphia, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division and Joint Center for Artificial Photosynthesis (JCAP)
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  7. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry and Joint Center for Artificial Photosynthesis (JCAP); Univ. of California, Berkeley, CA (United States). Kavli Energy NanoSciences Inst. and Dept. of Physics
+ Show Author Affiliations

The solar photoelectrochemical generation of hydrogen and carbon-containing fuels comprises a critical energy technology for establishing sustainable energy resources. The photoanode, which is responsible for solar-driven oxygen evolution, has persistently limited technology advancement due to the lack of materials that exhibit both the requisite electronic properties and operational stability. Efforts to extend the lifetime of solar fuel devices increasingly focus on mitigating corrosion in the highly oxidizing oxygen evolution environment, motivating our development of a photoanode discovery pipeline that combines electronic structure calculations, Pourbaix stability screening, and high-throughput experiments. By applying the pipeline to ternary metal oxides containing manganese, we have identified a promising class of corrosion-resistant materials and discover five oxygen evolution photoanodes, including the first demonstration of photoelectrocatalysis with Mn-based ternary oxides and the introduction of alkaline earth manganates as promising photoanodes for establishing a durable solar fuels technology.

Research Organization:
California Inst. of Technology (CalTech), Pasadena, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Contributing Organization:
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
Grant/Contract Number:
SC0004993; AC02-05CH11231; AC02-76SF00515
OSTI ID:
1468640
Alternate ID(s):
OSTI ID: 1476554
Journal Information:
ACS Energy Letters, Journal Name: ACS Energy Letters Journal Issue: 10 Vol. 2; ISSN 2380-8195
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (11)

stk : A python toolkit for supramolecular assembly journal June 2018
Functional mapping reveals mechanistic clusters for OER catalysis across (Cu–Mn–Ta–Co–Sn–Fe)O x composition and pH space journal January 2019
Data-driven material discovery for photocatalysis: a short review journal July 2018
Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management journal June 2019
Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes journal January 2018
Computational Approaches to Photoelectrode Design through Molecular Functionalization for Enhanced Photoelectrochemical Water Splitting journal November 2018
STK: A Python Toolkit for Supramolecular Assembly posted_content April 2018
Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery journal January 2019
STK: A Python Toolkit for Supramolecular Assembly posted_content April 2018
Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery journal January 2019
Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments journal January 2019

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