4.8 Article

Theoretical Study on Nitrobenzene Hydrogenation by N-Doped Carbon-Supported Late Transition Metal Single-Atom Catalysts

Related references

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

Altering Ligand Fields in Single-Atom Sites through Second-Shell Anion Modulation Boosts the Oxygen Reduction Reaction

Jiayi Qin et al.

Summary: Researchers successfully manipulate the structure and oxygen reduction reaction (ORR) performance of single-atom Ru-N-C catalysts using an S-anion coordination strategy, resulting in outstanding long-term durability and high activity. Metal-air batteries using this catalyst also exhibit fast kinetics and excellent stability.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Review Chemistry, Multidisciplinary

Highly Durable Heterogeneous Atomic Catalysts

Sangyong Shin et al.

Summary: Single-atom catalysts (SACs), single-atom alloys (SAAs), and ensemble catalysts are heterogeneous atomic catalysts with intentionally controlled surface metal atomic structures. These catalysts have received significant attention for their ability to fully utilize precious metals and induce unique surface reactions. However, durability and stability are crucial factors that need to be considered for practical applications. The properties of the support material and the susceptibility to impurities can significantly affect the performance of these catalysts. High durability heterogeneous atomic catalysts have great potential for sustainable chemical production.

ACCOUNTS OF CHEMICAL RESEARCH (2022)

Article Chemistry, Physical

Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care

Giovanni Di Liberto et al.

Summary: One of the objectives of electronic structure theory is to predict chemical and catalytic activities, which has become less complex with the use of single atom catalysts and graphene-based catalysts for electrocatalytic reactions. The rapid growth of theoretical studies based on density functional theory (DFT) and proposals of universal descriptors have provided guidance for the synthesis of efficient catalysts. However, there are still challenges in predicting catalyst activity, such as the accuracy of calculations, neglect of important contributions, and the physical meaning of proposed descriptors, not to mention reproducibility issues.

ACS CATALYSIS (2022)

Article Chemistry, Multidisciplinary

Potential-Driven Restructuring of Cu Single Atoms to Nanoparticles for Boosting the Electrochemical Reduction of Nitrate to Ammonia

Ji Yang et al.

Summary: This study reveals the restructuring of the as-synthesized Cu-N4 single-atom site to nanoparticles during the electrochemical reduction of nitrate to ammonia. The restructuring and the enhancement of the ammonia production rate occur concurrently with the applied potential switching. The Cu nanoparticles are found to be the genuine active sites for nitrate reduction to ammonia.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Chemistry, Physical

High-throughput screening of transition metal single-atom catalyst anchored on Janus MoSSe basal plane for hydrogen evolution reaction

Chengwei Xiao et al.

Summary: The anchoring of transition metal atoms (Co, Zn, and Cd) on the MoSSe basal plane has been shown to significantly enhance the catalytic performance for HER, reducing the energy barrier for electron transfer and providing an effective means of activation for HER.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

Article Computer Science, Interdisciplinary Applications

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Vei Wang et al.

Summary: VASPKIT is a command-line program that provides a robust and user-friendly interface for high-throughput analysis of material properties. It consists of pre-and post-processing modules, can run on different platforms, and offers rich functionalities and a user-friendly interface.

COMPUTER PHYSICS COMMUNICATIONS (2021)

Article Chemistry, Physical

Computational Screening of High Activity and Selectivity TM/g-C3N4 Single-Atom Catalysts for Electrocatalytic Reduction of Nitrates to Ammonia

Lingling Lv et al.

Summary: This study investigates the activity and selectivity of TM/g-C3N4 single-atom catalysts for NO3RR to NH3, with Ru/g-C3N4 identified as the most promising catalyst due to its lowest energy barrier and extraordinary selectivity. The origin of Ru/g-C3N4's activity is explained from the perspective of NO3- adsorption, while the hydrogen evolution reaction is found to be uncompetitive for H atom adsorption. This work provides a screening mechanism for new catalysts, promotes NO3RR development, and stimulates further experimental exploration.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

High-throughput identification of high activity and selectivity transition metal single-atom catalysts for nitrogen reduction

Zhe Xue et al.

Summary: Utilizing high-throughput density functional theory calculations, researchers discovered a new TM@C9N4 catalyst W@C9N4 with excellent NRR selectivity and activity, as well as an extremely low limiting potential, providing valuable insights for designing high-performance catalysts for nitrogen reduction reactions.

NANO ENERGY (2021)

Article Chemistry, Multidisciplinary

Thermally Stable Single-Atom Heterogeneous Catalysts

Haifeng Xiong et al.

Summary: This article discusses recent advances in the development of thermally durable single-atom heterogeneous catalysts, describes several important preparation approaches for thermally stable SACs, and discusses the fundamental understanding of the coordination structures of thermally stable single atom prepared by these methods. The catalytic performances of these thermally stable SACs, including their activity and stability, are reviewed. Finally, a perspective of this important and rapidly evolving research field is provided.

ADVANCED MATERIALS (2021)

Article Chemistry, Physical

First-Principles Study on the Mechanism of Nitrobenzene Reduction to Aniline Catalyzed by a N-Doped Carbon-Supported Cobalt Single-Atom Catalyst

Haohao Wang et al.

Summary: The study indicates that the N-doped carbon-supported cobalt single-atom catalyst plays an important role in the reduction of nitrobenzene to aniline, with the single H-induced dissociation mechanism favoring the reaction. When using H2 as the hydrogen source, the rate-determining step of the overall reaction is the dissociation of hydrogen in the presence of nitrobenzene.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Multidisciplinary Sciences

Highly selective and robust single-atom catalyst Ru1/NC for reductive amination of aldehydes/ketones

Haifeng Qi et al.

Summary: Single-atom catalyst (SAC) has emerged as a frontier in heterogeneous catalysis, yet its robustness remains a critical concern. Here, a highly active, selective, and robust Ru-1-N-3 SAC is explored for a challenging reaction, reductive amination of aldehydes/ketones for synthesis of primary amines.

NATURE COMMUNICATIONS (2021)

Review Chemistry, Multidisciplinary

Selective Hydrogenation over Supported Metal Catalysts: From Nanoparticles to Single Atoms

Leilei Zhang et al.

CHEMICAL REVIEWS (2020)

Review Chemistry, Multidisciplinary

Single-Atom Catalysts across the Periodic Table

Selina K. Kaiser et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Physical

A novel single-atom catalyst for CO oxidation in humid environmental conditions: Ni-embedded divacancy graphene

Quanguo Jiang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Article Nanoscience & Nanotechnology

Isolated Iron Single-Atomic Site-Catalyzed Chemoselective Transfer Hydrogenation of Nitroarenes to Arylamines

Weng-Chon Cheong et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

Review Chemistry, Multidisciplinary

Reduction of Nitro Compounds Using 3d-Non-Noble Metal Catalysts

Dario Formenti et al.

CHEMICAL REVIEWS (2019)

Review Materials Science, Multidisciplinary

Mechanisms of Ketone/Imine Hydrogenation Catalyzed by Transition-Metal Complexes

Yangqiu Liu et al.

ENERGY & ENVIRONMENTAL MATERIALS (2019)

Article Chemistry, Multidisciplinary

Atomically dispersed Ni as the active site towards selective hydrogenation of nitroarenes

Fan Yang et al.

GREEN CHEMISTRY (2019)

Article Engineering, Electrical & Electronic

DFT study on structural, electronic, and optical properties of cubic and monoclinic CuO

Hanxing Cao et al.

JOURNAL OF COMPUTATIONAL ELECTRONICS (2018)

Review Chemistry, Physical

Review on selective hydrogenation of nitroarene by catalytic, photocatalytic and electrocatalytic reactions

Jiajia Song et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2018)

Article Chemistry, Physical

Single Ru atom supported on defective graphene for water splitting: DFT and microkinetic investigation

Xiangyu Guo et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2018)

Article Multidisciplinary Sciences

Single-site catalyst promoters accelerate metal-catalyzed nitroarene hydrogenation

Liang Wang et al.

NATURE COMMUNICATIONS (2018)

Article Chemistry, Physical

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

Xingfeng He et al.

NPJ COMPUTATIONAL MATERIALS (2018)

Article Chemistry, Multidisciplinary

Atomically Dispersed Pd on Nanodiamond/Graphene Hybrid for Selective Hydrogenation of Acetylene

Fei Huang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Editorial Material Multidisciplinary Sciences

Theoretical understanding of the stability of single-atom catalysts

Jin-Cheng Liu et al.

NATIONAL SCIENCE REVIEW (2018)

Article Chemistry, Physical

A universal principle for a rational design of single-atom electrocatalysts

Haoxiang Xu et al.

NATURE CATALYSIS (2018)

Review Chemistry, Applied

Single-atom catalysis: Bridging the homo- and heterogeneous catalysis

Fang Chen et al.

CHINESE JOURNAL OF CATALYSIS (2018)

Article Chemistry, Multidisciplinary

Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements

Seoin Back et al.

CHEMICAL SCIENCE (2017)

Article Chemistry, Physical

Ruthenium/nitrogen-doped carbon as an electrocatalyst for efficient hydrogen evolution in alkaline solution

J. Zhang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2017)

Article Chemistry, Physical

Atomic Scale Surface Structure of Pt/Cu(111) Surface Alloys

Felicia R. Lucci et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study

Arup Mahata et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Stability, Electronic and Magnetic Properties of In-Plane Defects in Graphene: A First-Principles Study

Shyam Kattel et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Single-atom catalysis of CO oxidation using Pt1/FeOx

Botao Qiao et al.

NATURE CHEMISTRY (2011)

Article Chemistry, Inorganic & Nuclear

DFT Study on the Mechanism of Amides to Aldehydes Using CP2Zr(H)Cl

Juping Wang et al.

ORGANOMETALLICS (2010)

Review Chemistry, Multidisciplinary

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

Juergen Hafner

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Multidisciplinary

Transforming nonselective into chemoselective metal catalysts for the hydrogenation of substituted nitroaromatics

Avelino Corma et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Materials Science, Multidisciplinary

Nonequivalence of the generalized gradient approximations PBE and PW91

Ann E. Mattsson et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Multidisciplinary

The hydrogenation of nitrobenzene to aniline: a new mechanism

EA Gelder et al.

CHEMICAL COMMUNICATIONS (2005)

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Adaptive nudged elastic band approach for transition state calculation

P Maragakis et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Preparation of Pt catalysts supported on activated carbon felts (ACF)

SR de Miguel et al.

APPLIED CATALYSIS A-GENERAL (2002)