AIMC Topic: Catalysis

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Application of copper based single-atom nanozymes in wound healing and tumor treatment.

Journal of materials chemistry. B
Single-atom nanozymes (SANs) with transition metals as their core are nanomaterials characterized by atomically dispersed active sites and intrinsic enzyme-mimicking activity, exhibiting ultrahigh catalytic efficiency. As an essential trace element a...

Adsorption Energy Prediction Model for CO Reduction on Electrocatalysts Containing Previously Unencountered Metal Elements.

Journal of chemical information and modeling
Electrochemical carbon dioxide reduction (CORR) using electrocatalysts has gained attention for its potential to convert atmospheric CO into value-added chemicals. Recently, machine learning (ML) has emerged as a promising approach for catalyst devel...

Autocatalytic Circular DNA Powered Plasmonic CRISPR/Cas12a Platform for Ultrasensitive Non-Nucleic Acid Target Sensing.

Angewandte Chemie (International ed. in English)
CRISPR/Cas12a-based detection of non-nucleic acid targets faces two major challenges: 1) limited sensitivity due to the inherent inability to pre-amplify non-nucleic acid targets, and 2) suboptimal performance of traditional reporters caused by photo...

Recent Advances in Oxidase-like Nanozymes: Mechanisms, Prediction Models, and Applications.

ACS applied materials & interfaces
Nanozymes, defined as nanomaterials exhibiting intrinsic enzyme-like catalytic properties, represent a rapidly expanding interdisciplinary frontier. Since the initial discovery of peroxidase-like nanozymes, a wide variety of nanomaterials have demons...

Unraveling electronic structure modulation mechanism in cobalt spinel Fenton-like catalysis by integrating density functional theory and machine learning.

Water research
Heterogeneous Fenton-like catalysis holds significant promise for environmental remediation, yet conventional trial-and-error methodologies fail to capture the intrinsic structure-activity relationships in catalyst design. Herein, we present an integ...

Machine Learning Study of PFAS Intermediate Adsorption on Transition Metals: Scaling Relationships for Environmental Catalyst Design.

Environmental science & technology
Per- and polyfluoroalkyl substances (PFASs), particularly trifluoroacetic acid (TFA), have emerged as global environmental pollutants due to their extreme persistence. Conventional treatment methods are largely ineffective, underscoring the need for ...

Single-Atom Nanozymes in Analytical Chemistry: Opportunities and Challenges.

Analytical chemistry
Single-atom nanozymes (SANs) represent a groundbreaking innovation in analytical chemistry, offering a new paradigm for molecular detection and environmental sensing. Due to their unique atomic-level dispersion, SANs exhibit superior catalytic activi...

Bridging Dissolved Organic Matter Reactivity to Ozonation Catalysts for Cu@AlO from the Molecular Level by Machine Learning.

Environmental science & technology
Catalytic ozonation is a widely used advanced oxidation process for treating refractory organic wastewater; yet, the variability in dissolved organic matter (DOM) composition complicates reaction mechanisms. A critical challenge lies in designing opt...

Deep-Learning-Guided Mining and Clustering of Remote Amino Acid Residues for the Simultaneous Engineering of the Catalytic Activity and Thermostability of a Processive Endoglucanase.

ACS synthetic biology
Processive endoglucanases, which possess both endo- and exoglucanase activities, are considered highly promising catalysts in cellulose degradation. In this study, we employed multiple deep learning models, including MutCompute, DeepSequence, and ESM...

Kinetic and Mechanistic Discrepancies of Single/Dual-Atom Nanozymes Drive a Triple-Channel Sensing Array for Machine Learning-Assisted Antioxidant Discrimination.

Analytical chemistry
Current colorimetric sensing arrays for antioxidant detection often struggle with discrimination due to cross-reactive signals from individual nanozymes. These signals are typically modulated by external factors such as pH or chromogenic substrates, ...