NREL Postdoctoral Researcher - Computational Catalysis in Golden, Colorado

Posting Title

Postdoctoral Researcher - Computational Catalysis



CO - Golden


Position Type

Postdoc (Fixed Term)


Hours Per Week



Job Summary

The National Renewable Energy Laboratory (NREL) is a leader in the U.S. Department of Energy’s effort to secure an energy future that is both environmentally and economically sustainable. With locations in Golden, Boulder and Washington D.C., NREL is the primary laboratory for research, development and deployment of renewable energy technologies in the United States. The NREL mission is to develop renewable energy and energy efficient technologies and practices, advance related science and engineering, and transfer knowledge and innovation to address the nation’s energy and environmental goals.

The National Bioenergy Center at NREL has an opening for a full time Postdoctoral Researcher in the area of computational catalyst science. The researcher will apply state-of-the-art computational and experimental tools in support of several multi-investigator, interdisciplinary projects focused on the development of heterogeneous catalysts for the production of chemicals and fuels from biomass via thermochemical and electrochemical pathways. The initial appointment is for one year, with possible renewal up to three years.

Primary Duties Include:

  • Define and perform ab intio simulations with minimal oversight using standard software packages (e.g., VASP) to elucidate surface-catalyzed reaction mechanisms and understand the structure and function of multi-component catalyst materials

  • Effectively communicate and collaborate with researchers and engineers operating experimental systems to design complementary experiments and physically realistic simulations, analyze data, and interpret results

  • Frequently review relevant literature to inform ongoing research and share knowledge with research team

  • Work with management and senior staff to plan and design projects, determine technical objectives, and interact with and provide regular project reports to government and/or industrial clients.

  • Disseminate knowledge through publications in technical journals and presentations at conferences, symposia, and review meetings.

The successful candidate will have the following skills and experience:

  • Demonstrated excellence in ab intio surface science simulations and heterogeneous catalysis supported by a strong publication record

  • Comfortable working in UNIX and HPC environments

  • Demonstrated ability to apply engineering knowledge to computational simulations and data analysis, including combining analyses of results from experimental and computational studies to draw conclusions

  • Ability to work independently and in multi-disciplinary teams and to deliver high-quality results within aggressive timelines

  • Excellent technical writing, interpersonal, and communication skills

  • Troubleshooting, problem-solving, and attention to detail

  • Dedication to a safe and clean work environment

Desired Education and Experience:

Doctoral degree in Chemistry, Chemical Engineering, or Materials Science granted within the last three years; exposure to and knowledge of ab intio surface science simulations and heterogeneous catalysis; demonstrated ability to publish high impact research. This should be considered the minimum, although applicants with superb skills and experience within other disciplines will be considered.


Required Education, Experience, and Skills

Must be a recent PhD graduate within the last three years.


Preferred Qualifications

Expertise in computational chemistry including proficiency in common ab initio codes (e.g., VASP, Gaussian); proficiency in scripting languages (e.g., python, perl); experience in microkinetic and/or kinetic modeling, electrocatalysis, machine-learning, parameter optimization, and/or development of automated approaches for high-throughput ab initio studies; experience collecting and interpreting experimental kinetic and catalyst characterization data for integrated computational-experimental studies.


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The National Renewable Energy Laboratory (NREL) is a leader in the U.S. Department of Energy’s effort to secure an environmentally and economically sustainable energy future. With locations in Golden and Boulder, Colorado, and a satellite office in Washington, D.C., NREL is the primary laboratory for research, development, and deployment of renewable energy technologies in the United States.

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