How machine learning can accelerate electrocatalysis discovery and optimization
Advances in machine learning (ML) provide the means to bypass bottlenecks in the
discovery of new electrocatalysts using traditional approaches. In this review, we highlight …
discovery of new electrocatalysts using traditional approaches. In this review, we highlight …
Machine-learning atomic simulation for heterogeneous catalysis
D Chen, C Shang, ZP Liu - npj Computational Materials, 2023 - nature.com
Heterogeneous catalysis is at the heart of chemistry. New theoretical methods based on
machine learning (ML) techniques that emerged in recent years provide a new avenue to …
machine learning (ML) techniques that emerged in recent years provide a new avenue to …
Reactivity of single-atom alloy nanoparticles: modeling the dehydrogenation of propane
Physical catalysts often have multiple sites where reactions can take place. One prominent
example is single-atom alloys, where the reactive dopant atoms can preferentially locate in …
example is single-atom alloys, where the reactive dopant atoms can preferentially locate in …
Excess copper chloride induces active sites over Cu-ligand catalysts for acetylene hydrochlorination
T Zhang, B Wang, Y Nian, M Liu, Y Jia, J Zhang… - ACS …, 2023 - ACS Publications
Active sites on ligand-enhanced Cu-based catalysts for acetylene hydrochlorination have
not been clearly identified yet due to their complex nature and dynamic evolution under …
not been clearly identified yet due to their complex nature and dynamic evolution under …
Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet
K **-general-reactive-element-based-machine-learning-potentials-as-the-main-computational-engine-for-heterogeneous-catalysis.pdf" data-clk="hl=en&sa=T&oi=gga&ct=gga&cd=8&d=11885379063441695477&ei=WVOxZ6nOFaW26rQPh6S4-AM" data-clk-atid="9aJOaUlZ8aQJ" target="_blank">[PDF] chemrxiv.org
Develo** General Reactive Element-Based Machine Learning Potentials as the Main Computational Engine for Heterogeneous Catalysis
Machine learning potentials (MLPs) have emerged as a promising technique to significantly
enhance efficiency by replacing computationally expensive quantum mechanical …
enhance efficiency by replacing computationally expensive quantum mechanical …
Discoveries in Ruthenium Oxide-Based Catalysts: From Morphology Control for Water Electrolysis to Surface Structure Determination via Machine-Learning
Y Lee - 2022 - pure.mpg.de
This dissertation is publication-based 1, thus its scientific content is published in a series of
independent articles [1, 2], all of which have undergone the scientific peer-review process in …
independent articles [1, 2], all of which have undergone the scientific peer-review process in …