Accelerated chemical science with AI
In light of the pressing need for practical materials and molecular solutions to renewable
energy and health problems, to name just two examples, one wonders how to accelerate …
energy and health problems, to name just two examples, one wonders how to accelerate …
Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects
The urgency of tackling climate change is driving a global shift towards renewable sources
of energy, with a growing contribution from alternative energy sources such as solar, wind …
of energy, with a growing contribution from alternative energy sources such as solar, wind …
Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing PdxTi1–xHy Surfaces under Various CO2 Reduction Reaction Conditions
Palladium (Pd) hydride-based catalysts have been reported to have excellent performance
in the CO2 reduction reaction (CO2RR) and hydrogen evolution reaction (HER). Our …
in the CO2 reduction reaction (CO2RR) and hydrogen evolution reaction (HER). Our …
Surface coverage and reconstruction analyses bridge the correlation between structure and activity for electrocatalysis
Electrocatalysis is key to realizing a sustainable future for our society. However, the complex
interface between electrocatalysts and electrolytes presents an ongoing challenge in …
interface between electrocatalysts and electrolytes presents an ongoing challenge in …
Electrowinning for room-temperature ironmaking: Mapping the electrochemical aqueous iron interface
L Kavalsky, V Viswanathan - The Journal of Physical Chemistry C, 2024 - ACS Publications
A promising route toward room-temperature ironmaking is electrowinning, where iron ore
dissolution is coupled with cation electrodeposition to grow pure iron. However, poor …
dissolution is coupled with cation electrodeposition to grow pure iron. However, poor …
A combined first-principles and data-driven computational framework to analyze the surface structure, composition, and stability of binary alloy catalysts
G Deshmukh, P Ghanekar… - The Journal of Physical …, 2024 - ACS Publications
Pt-based bimetallic alloys are considerably more active than Pt in the oxygen reduction
reaction (ORR). This increased activity has been attributed to the weakening of the …
reaction (ORR). This increased activity has been attributed to the weakening of the …