Sustainable chemistry at the quantum level
Sustainable potential of computational quantum chemistry

Date:
August 5, 2020
Source:
University of Pittsburgh
Summary:
Scientists are now using new quantum chemistry computing procedures
to categorize hypothetical electrocatalysts that are 'too slow'
or 'too expensive', far more thoroughly and quickly than was
considered possible a few years ago.



FULL STORY ========================================================================== Developing catalysts for sustainable fuel and chemical production requires
a kind of Goldilocks Effect -- some catalysts are too ineffective while
others are too uneconomical. Catalyst testing also takes a lot of time
and resources.

New breakthroughs in computational quantum chemistry, however, hold
promise for discovering catalysts that are "just right" and thousands
of times faster than standard approaches.


========================================================================== University of Pittsburgh Associate Professor John A. Keith and his lab
group at the Swanson School of Engineering are using new quantum chemistry computing procedures to categorize hypothetical electrocatalysts that
are "too slow" or "too expensive," far more thoroughly and quickly than
was considered possible a few years ago. Keith is also the Richard King
Mellon Faculty Fellow in Energy in the Swanson School's Department of
Chemical and Petroleum Engineering.

The Keith Group's research compilation, "Computational Quantum Chemical Explorations of Chemical/Material Space for Efficient Electrocatalysts,"
was featured this month in Interface, a quarterly magazine of The Electrochemical Society.

"For decades, catalyst development was the result of trial and error
-- years- long development and testing in the lab, giving us a basic understanding of how catalytic processes work. Today, computational
modeling provides us with new insight into these reactions at the
molecular level," Keith explained. "Most exciting however is computational quantum chemistry, which can simulate the structures and dynamics of many
atoms at a time. Coupled with the growing field of machine learning, we
can more quickly and precisely predict and simulate catalytic models."
In the article, Keith explained a three-pronged approach for predicting
novel electrocatalysts: 1) analyzing hypothetical reaction paths; 2)
predicting ideal electrochemical environments; and 3) high-throughput
screening powered by alchemical perturbation density functional theory and machine learning. The article explains how these approaches can transform
how engineers and scientists develop electrocatalysts needed for society.

"These emerging computational methods can allow researchers to be more
than a thousand times as effective at discovering new systems compared to standard protocols," Keith said. "For centuries chemistry and materials
science relied on traditional Edisonian models of laboratory exploration,
which bring far more failures than successes and thus a lot of wasted
time and resources.

Traditional computational quantum chemistry has accelerated these efforts,
but the newest methods supercharge them. This helps researchers better
pinpoint the undiscovered catalysts society desperately needs for a
sustainable future."

========================================================================== Story Source: Materials provided by University_of_Pittsburgh. Note:
Content may be edited for style and length.


========================================================================== Journal Reference:
1. John A. Keith. Computational Quantum Chemical Explorations of
Chemical/
Material Space for Efficient Electrocatalysts. Electrochemical
Society Interface, 2020; 29 (2): 63 DOI: 10.1149/2.F09202IF ==========================================================================

Link to news story: https://www.sciencedaily.com/releases/2020/08/200805124034.htm

--- up 3 weeks, 1 hour, 55 minutes
* Origin: -=> Castle Rock BBS <=- Now Husky HPT Powered! (1337:3/111)