4.6 Article

Electrocatalytic Reduction of CO2 to C1 Compounds by Zn-Based Monatomic Alloys: A DFT Calculation

Related references

Note: Only part of the references are listed.
Article Chemistry, Applied

Discovery of single-atom alloy catalysts for CO2-to-methanol reaction by density functional theory calculations

Meng Li et al.

Summary: The transformation of CO2 into valuable products is an important field of research due to its impact on global warming. Single-atom alloy (SAA) catalysts have shown promising results in CO2 hydrogenation reactions. In this study, the authors used density functional theory (DFT) computations to screen Ru and 6 RuX (X = Fe, Co, Ni, Cu, Ir and Pt) SAAs as potential catalysts. The formation of specific intermediates was found to play a critical role in determining the catalysts' activities, and the doping of Co and Pt single atoms into Ru surface was found to enhance the production of methanol.

CATALYSIS TODAY (2022)

Article Chemistry, Physical

Theoretical insights into mechanisms of electrochemical reduction of CO2 to ethylene catalyzed by Pd3Au

Ming Zheng et al.

Summary: Electrochemical reduction of CO2 using Pd-Au alloy catalyst shows promising potential in producing multi-carbon products. Understanding the mechanism of CO2 reduction on Pd3Au (111) surface is crucial for discovering efficient catalysts. Results indicate that the rate-limiting step in the production of ethylene is the formation of OHCCO* intermediate, rather than the previously proposed CO* dimerization mechanism on Cu catalyst.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Multidisciplinary

Asymmetric Oxo-Bridged ZnPb Bimetallic Electrocatalysis Boosting CO2-to-HCOOH Reduction

Aya Gomaa Abdelkader Mohamed et al.

Summary: The study demonstrates that optimization of Zn(Pb) electrocatalyst efficiently reduces CO2 to formate with controlled CO evolution selectivity, representing a significant step towards practical electrocatalysis. The alloying effect between Zn and Pb plays a crucial role in suppressing CO and achieving superior activity for a selective CO2-to-formate reduction.

ADVANCED SCIENCE (2022)

Article Chemistry, Physical

How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

Stephan N. Steinmann et al.

Summary: Reactions at the water/solid interface are crucial for sustainable processes. In the past decade, modeling approaches, such as polarisable continuum models and microsolvation, have improved our understanding of these reactions. Efforts are being made to achieve a full atomistic description of the water/liquid interface.

ACS CATALYSIS (2022)

Article Chemistry, Physical

A computational study of direct CO2 hydrogenation to methanol on Pd surfaces

Igor Kowalec et al.

Summary: The reaction mechanism of CO2 hydrogenation to methanol on Pd surfaces (111), (100), and (110) has been investigated. The results show that the Pd (110) surface has lower activation energies compared to Pd (111) and (100) surfaces, suggesting its potential as a catalyst for methanol synthesis.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Boosting Pd-catalysis for electrochemical CO2 reduction to CO on Bi-Pd single atom alloy nanodendrites

Huan Xie et al.

Summary: Bi-Pd single atom alloy (SAA) nanodendrites (NDs) exhibit high CO production rates and Faradic efficiencies, attributed to the decreased reaction barriers for H-2 formation and reduced free energy for *COOH generation resulted from Bi doping.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

Article Chemistry, Physical

CO2-Induced Fibrous Zn Catalyst Promotes Electrochemical Reduction of CO2 to CO

Mengquan Guo et al.

Summary: This paper investigates the electrochemical reduction of CO2 using Zn catalysts prepared under different atmospheric conditions. The fibrous Zn-CO2 catalyst shows high CO Faradaic efficiency and stable selectivity. The study emphasizes the significance of morphology control in enhancing the activity and stability of catalysts.

CATALYSTS (2021)

Article Chemistry, Physical

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions: Experimental Realization

Subramanian Nellaiappan et al.

ACS CATALYSIS (2020)

Article Chemistry, Multidisciplinary

Electrochemical CO2 Reduction Reaction on M@Cu(211) Bimetallic Single-Atom Surface Alloys: Mechanism, Kinetics, and Catalyst Screening

Yonghao Feng et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

Article Chemistry, Physical

Surface facet dependence of competing alloying mechanisms

Yicheng Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Cu-Based Single-Atom Catalysts Boost Electroreduction of CO2 to CH3OH: First-Principles Predictions

Zhonglong Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Chemistry, Multidisciplinary

Enhanced Electroreduction of Carbon Dioxide to Methanol Using Zinc Dendrites Pulse-Deposited on Silver Foam

Qi Hang Low et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

Article Chemistry, Physical

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Nanoscience & Nanotechnology

Electrochemical Reduction of CO2 into Tunable Syngas Production by Regulating the Crystal Facets of Earth-Abundant Zn Catalyst

Binhao Qin et al.

ACS APPLIED MATERIALS & INTERFACES (2018)

Article Chemistry, Multidisciplinary

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation

Matthew D. Marcinkowski et al.

NATURE CHEMISTRY (2018)

Article Chemistry, Physical

Calculations of Product Selectivity in Electrochemical CO2 Reduction

Javed Hussain et al.

ACS CATALYSIS (2018)

Article Nanoscience & Nanotechnology

Selective Electrochemical Reduction of CO2 to CO on Zn-Based Foams Produced by Cu2+ and Template-Assisted Electrodeposition

Pavel Moreno-Garcia et al.

ACS APPLIED MATERIALS & INTERFACES (2018)

Article Multidisciplinary Sciences

Understanding trends in electrochemical carbon dioxide reduction rates

Xinyan Liu et al.

NATURE COMMUNICATIONS (2017)

Article Chemistry, Physical

Accounting for Bifurcating Pathways in the Screening for CO2 Reduction Catalysts

Federico Calle-Vallejo et al.

ACS CATALYSIS (2017)

Article Chemistry, Multidisciplinary

Highly Efficient, Selective, and Stable CO2 Electroreduction on a Hexagonal Zn Catalyst

Da Hye Won et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

Article Chemistry, Physical

A density functional study on properties of a Cu3Zn material and CO adsorption onto its surfaces

Qian-Lin Tang et al.

APPLIED SURFACE SCIENCE (2016)

Article Chemistry, Multidisciplinary

Tackling CO Poisoning with Single-Atom Alloy Catalysts

Jilei Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Multidisciplinary

Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces

Kendra P. Kuhl et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Physical

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

Chuan Shi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Multidisciplinary

Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

Xiaowa Nie et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

Article Chemistry, Physical

Single atom alloy surface analogs in Pd0.18Cu15 nanoparticles for selective hydrogenation reactions

Matthew B. Boucher et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

Andrew A. Peterson et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Multidisciplinary Sciences

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

Georgios Kyriakou et al.

SCIENCE (2012)

Article Chemistry, Multidisciplinary

Single-atom catalysis of CO oxidation using Pt1/FeOx

Botao Qiao et al.

NATURE CHEMISTRY (2011)

Article Chemistry, Physical

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

William J. Durand et al.

SURFACE SCIENCE (2011)

Article Chemistry, Multidisciplinary

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

Andrew A. Peterson et al.

ENERGY & ENVIRONMENTAL SCIENCE (2010)

Article Physics, Multidisciplinary

Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms

Heather L. Tierney et al.

PHYSICAL REVIEW LETTERS (2009)

Review Chemistry, Multidisciplinary

Ab-initio simulations of materials using VASP: Density-functional theory and beyond

Juergen Hafner

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Physics, Multidisciplinary

Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

F. Abild-Pedersen et al.

PHYSICAL REVIEW LETTERS (2007)