Theoretical understandings of graphene-based metal single-atom catalysts: stability and catalytic performance
Research on heterogeneous single-atom catalysts (SACs) has become an emerging frontier
in catalysis science because of their advantages in high utilization of noble metals, precisely …
in catalysis science because of their advantages in high utilization of noble metals, precisely …
A theory/experience description of support effects in carbon-supported catalysts
The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …
macromolecular ligand, which conditions the nature of the active site and contributes …
Computational Screening of Efficient Single‐Atom Catalysts Based on Graphitic Carbon Nitride (g‐C3N4) for Nitrogen Electroreduction
The development of low‐cost and efficient electrocatalysts for nitrogen reduction reaction
(NRR) at ambient conditions is crucial for NH3 synthesis and provides an alternative to the …
(NRR) at ambient conditions is crucial for NH3 synthesis and provides an alternative to the …
Recent progress in graphene‐based noble‐metal nanocomposites for electrocatalytic applications
The fast industrialization process has led to global challenges in the energy crisis and
environmental pollution, which might be solved with clean and renewable energy. Highly …
environmental pollution, which might be solved with clean and renewable energy. Highly …
Molecular‐Level Insights into the Notorious CO Poisoning of Platinum Catalyst
W Chen, J Cao, W Fu, J Zhang, G Qian… - Angewandte Chemie …, 2022 - Wiley Online Library
Carbon monoxide (CO) is notorious for its strong adsorption to poison platinum group metal
catalysts in the chemical industry. Here, we conceptually distinguish and quantify the effects …
catalysts in the chemical industry. Here, we conceptually distinguish and quantify the effects …
A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption
Y Fan, J Zhang, Y Qiu, J Zhu, Y Zhang, G Hu - Computational Materials …, 2017 - Elsevier
The structures and electronic properties of diverse transition metal (TM= Fe, Co, Ni, Cu, Ag,
Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS 2 in the S-vacancy and the adsorption of …
Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS 2 in the S-vacancy and the adsorption of …
Mechanistic insights into catalytic reduction of N2O by CO over Cu-embedded graphene: a density functional theory perspective
A Akça, O Karaman, C Karaman - ECS Journal of Solid State …, 2021 - iopscience.iop.org
In this study, the mechanism of N 2 O reduction by CO over Cu-embedded graphene (CuG)
surface was examined through Density Functional Theory (DFT) with Grimme-D2 dispersion …
surface was examined through Density Functional Theory (DFT) with Grimme-D2 dispersion …
Graphyne as a promising substrate for the noble-metal single-atom catalysts
Based on first-principles calculations, the potential of graphyne as substrate materials for
noble-metal (Au, Pt, Ir, Pd, Rh, and Ru) single-atom catalysts have been systematically …
noble-metal (Au, Pt, Ir, Pd, Rh, and Ru) single-atom catalysts have been systematically …
CO oxidation on single Pd atom embedded defect-graphene via a new termolecular Eley-Rideal mechanism
Single atom catalysts have attracted wide attention due to their high catalytic activity for CO
oxidation. We performed density functional theory (DFT) calculations to investigate the …
oxidation. We performed density functional theory (DFT) calculations to investigate the …
Graphene-based catalysts for carbon monoxide oxidation: experimental and theoretical insights
Graphene-based catalysts are important in various applications ranging from hydrogen
production to fuel cells and gas conversion reactions, due to their high surface area, low …
production to fuel cells and gas conversion reactions, due to their high surface area, low …