Good news! This might be early stage research!
"In an advance they consider a breakthrough in computational chemistry research ... engineers have developed model of how catalytic reactions work at the atomic scale. This understanding could allow engineers and chemists to develop more efficient catalysts and tune industrial processes—potentially with enormous energy savings, given that 90% of the products we encounter in our lives are produced, at least partially, via catalysis. ...
In fact, just three catalytic reactions—steam-methane reforming to produce hydrogen, ammonia synthesis to produce fertilizer, and methanol synthesis—use close to 10% of the world's energy. ...
“If you decrease the temperatures at which you have to run these reactions by only a few degrees, there will be an enormous decrease in the energy demand that we face as humanity today,” ...
In their research, ... engineers develop and use powerful modeling techniques to simulate catalytic reactions at the atomic scale. For this study, they looked at reactions involving transition metal catalysts in nanoparticle form, which include elements like platinum, palladium, rhodium, copper, nickel, and others ...
It is also relevant to understanding other important phenomena, including corrosion and tribology, or the interaction of surfaces in motion. ..."
In fact, just three catalytic reactions—steam-methane reforming to produce hydrogen, ammonia synthesis to produce fertilizer, and methanol synthesis—use close to 10% of the world's energy. ...
“If you decrease the temperatures at which you have to run these reactions by only a few degrees, there will be an enormous decrease in the energy demand that we face as humanity today,” ...
In their research, ... engineers develop and use powerful modeling techniques to simulate catalytic reactions at the atomic scale. For this study, they looked at reactions involving transition metal catalysts in nanoparticle form, which include elements like platinum, palladium, rhodium, copper, nickel, and others ...
It is also relevant to understanding other important phenomena, including corrosion and tribology, or the interaction of surfaces in motion. ..."
From the abstract:
"Adopting low-index single-crystal surfaces as models for metal nanoparticle catalysts has been questioned by the experimental findings of adsorbate-induced formation of subnanometer clusters on several single-crystal surfaces. We used density functional theory calculations to elucidate the conditions that lead to cluster formation and show how adatom formation energies enable efficient screening of the conditions required for adsorbate-induced cluster formation. We studied a combination of eight face-centered cubic transition metals and 18 common surface intermediates and identified systems relevant to catalytic reactions, such as carbon monoxide (CO) oxidation and ammonia (NH3) oxidation. We used kinetic Monte Carlo simulations to elucidate the CO-induced cluster formation process on a copper surface. Scanning tunneling microscopy of CO on a nickel (111) surface that contains steps and dislocations points to the structure sensitivity of this phenomenon. Metal-metal bond breaking that leads to the evolution of catalyst structures under realistic reaction conditions occurs much more broadly than previously thought."
Formation of active sites on transition metals through reaction-driven migration of surface atoms (no public access)
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