Single‐Atom Heterogeneous Catalysts: Human‐and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

L Cheng, Y Tang, K Ostrikov… - Angewandte Chemie …, 2024 - Wiley Online Library
Heterogeneous catalysts with targeted functionality can be designed with atomic precision,
but it is challenging to retain the structure and performance upon the scaled‐up …

Crystal graph convolution neural networks for fast and accurate prediction of adsorption ability of Nb 2 CT x towards Pb (ii) and Cd (ii) ions

ZH Jaffari, A Abbas, M Umer, ES Kim… - Journal of Materials …, 2023 - pubs.rsc.org
Precisely measuring the adsorption capability of materials towards toxic heavy metal ions in
aqueous solution is essential for the synthesis of effective novel adsorbents. Nonetheless …

Single-atom nanozymes shines diagnostics of gastrointestinal diseases

S Hua, X Dong, Q Peng, K Zhang, X Zhang… - Journal of …, 2024 - Springer
Various clinical symptoms of digestive system, such as infectious, inflammatory, and
malignant disorders, have a profound impact on the quality of life and overall health of …

Asymmetric coordination engineering of active centers in MXene-based single atom catalysts for high-performance ECO2RR

S Cao, H Chen, X Wei, J Li, C Yang, Z Chen, S Wei… - Carbon, 2024 - Elsevier
Asymmetric coordination effect is an important concept in heterogeneous catalysis where
both catalytic activity and product selectivity are serious influenced. However, this effect has …

Noble metal-modified copper surfaces for alkaline condition hydrogen evolution reaction

M Liu, X Fan, X Cui, W Zheng, DJ Singh - Journal of Alloys and Compounds, 2024 - Elsevier
Cu-based materials would be attractive candidates for cost-effective alkaline hydrogen
evolution reaction (HER) electrocatalysts due to high abundance, excellent conductivity, and …

Advancing CO2RR with O-Coordinated Single-Atom Nanozymes: A DFT and Machine Learning Exploration

H Sun, J Liu - ACS Catalysis, 2024 - ACS Publications
Electrochemical CO2 reduction reaction (CO2RR) offers a promising route toward zero-
carbon emissions. Recently emerged single-atom nanozymes (SANs), which combine the …

Efficient carbon monoxide electroreduction on two-dimensional transition metal phosphides: A computational study

S Zhou, Z Wang, Z Zhao, Z Su, Q Cai, J Zhao - Applied Surface Science, 2023 - Elsevier
Carbon monoxide electroreudction (COER) has been emerging as a key component for
tandem carbon dioxide (CO 2) electrolysis, in which engineering COER electrocatalysts with …

Boosting the Efficiency and Selectivity of Electrocatalytic Reduction of CO2 to C1 Products by Mn-Porphyrin via Axial Ligation

H Kaur, S Sharma, N Goel - The Journal of Physical Chemistry C, 2024 - ACS Publications
The urgency to address climate change hinges on developing efficient, selective, low-cost,
and durable catalysts for effective CO2 reduction, enabling the conversion of greenhouse …

Electron distribution regulating of nonmetal doped monolayer g-GaN for enhanced electrocatalytic CO2 reduction

Y Zhao, L He - Applied Surface Science, 2024 - Elsevier
Exploring inexpensive electrocatalysts that can efficiently and selectively convert CO 2 into
hydrocarbon fuels is important to promote carbon neutrality and solve the energy crisis …

Theoretical investigation of fluorine-decorated gallium nitride monolayers with vacancy and doping defects

DS Gomes, S Azevedo - Physica B: Condensed Matter, 2024 - Elsevier
In this manuscript, through the formalism of density functional theory (DFT), we have
investigated fluorine-decorated gallium nitride monolayers' structural stability and electronic …