Reasonable Design of MXene-Supported Dual-Atom Catalysts with High Catalytic Activity for Hydrogen Evolution and Oxygen Evolution Reaction: A First-Principles Investigation

Article Nanoscience & Nanotechnology

Controlling the Interfacial Charge Polarization of MOF-Derived 0D-2D vdW Architectures as a Unique Strategy for Bifunctional Oxygen Electrocatalysis

Md Ariful Ahsan et al.

Summary: This study reports a synthetic strategy using metal-organic frameworks (MOFs) to fabricate low-dimensional nanohybrids and demonstrates their excellent performance in oxygen reduction/oxygen evolution electrocatalysis.

ACS APPLIED MATERIALS & INTERFACES (2022)

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Article Chemistry, Physical

Origin of hetero-nuclear Au-Co dual atoms for efficient acidic oxygen reduction

Fanpeng Kong et al.

Summary: The research suggests that hetero-nuclear precious-non-precious dual metal atom catalysts (Au-Co) exhibit outstanding activity in the acidic oxygen reduction reaction, with a peak power density of 360 mW cm(-2). The Co-N2C2 with axial Au atom moieties act as active sites, further enhancing the performance of the ORR.

APPLIED CATALYSIS B-ENVIRONMENTAL (2022)

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Review Engineering, Chemical

A review of MXenes as emergent materials for dye removal from wastewater

Yasmeen Ibrahim et al.

Summary: This article introduces the characteristics and research progress of MXenes as candidate materials for water purification technology, focusing on their applications in dye removal/degradation/adsorption, and discusses the comparison with other materials and the issues of sustainable development.

SEPARATION AND PURIFICATION TECHNOLOGY (2022)

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Article Chemistry, Physical

Highly exfoliated Ti3C2Tx MXene nanosheets atomically doped with Cu for efficient electrochemical CO2 reduction: an experimental and theoretical study

Kamel Eid et al.

Summary: This study designed highly exfoliated Ti3C2Tx nanosheets doped with Cu for electrochemical CO2 reduction reaction, leading to higher CO2RR current density and Faradaic efficiency compared to undoped Ti3C2Tx.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Review Biochemistry & Molecular Biology

Non-Metal-Doped Porous Carbon Nitride Nanostructures for Photocatalytic Green Hydrogen Production

Qingqing Lu et al.

Summary: Photocatalytic green hydrogen production through water electrolysis is considered a green and efficient energy carrier. Porous graphitic carbon nitride nanostructures have gained attention as metal-free photocatalysts due to their impressive properties. However, there is a lack of reviews on heteroatom-doped porous graphitic carbon nitride nanostructures for photocatalytic hydrogen evolution reaction.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

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Article Chemistry, Multidisciplinary

Vanadium Carbide (V4C3) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries

Qiong Peng et al.

Summary: This study utilizes density-functional theory to investigate the performance of V4C3 MXene as an anode for Li-ion batteries and Na-ion batteries. The results show that V4C3 exhibits excellent electrical conductivity, low voltages, and good storage capacity and cycling performance, suggesting its potential application in future ion batteries.

NANOMATERIALS (2022)

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Article Chemistry, Physical

High catalytic activity of MBenes-supported single atom catalysts for oxygen reduction and oxygen evolution reaction

Erpeng Wang et al.

Summary: Exploring efficient electrocatalysts for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is crucial for developing clean and renewable energy technologies. This study investigates the catalytic activity of single-atom catalysts (SACs) based on two-dimensional MBenes substrates for ORR and OER through first-principles calculations. Promising candidates with comparable catalytic activity to Pt, RuO2, and IrO2 are identified, and ICOHP is proposed as a descriptor for guiding the design of high-performing catalysts.

APPLIED SURFACE SCIENCE (2022)

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Article Chemistry, Applied

Single Cu atom supported on modified h-BN monolayer as n-p codoped catalyst for CO oxidation: A computational study

Minhua Zhang et al.

Summary: This study systematically investigated the CO oxidation over single Cu atoms supported on two types of p-type doped hexagonal boron nitride monolayers. The results showed that Cu/Vb-BN is suitable for low-temperature CO oxidation, while Cu/CBN is more suitable for higher temperature reactions due to enhanced adsorption strength of reactant and structural stability.

CATALYSIS TODAY (2021)

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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)

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Article Chemistry, Multidisciplinary

Tuning the Intermolecular Electron Transfer of Low-Dimensional and Metal-Free BCN/C60 Electrocatalysts via Interfacial Defects for Efficient Hydrogen and Oxygen Electrochemistry

Md Ariful Ahsan et al.

Summary: The development of OD-2D heterostructures composed of BCN NSs and C-60/F has led to the synthesis of supramolecular materials with multifunctional electrocatalytic properties for various reactions. By optimizing the intermolecular electron transfer, a nanohybrid material with 10% F in BCN NSs showed enhanced catalytic activity surpassing commercial RuO2 catalysts. The 10% F/BCN catalyst exhibited the highest tetrafunctional catalytic performance, achieving a cell potential of 1.61 V for water splitting at a current density of 10 mA cm(-)(2).

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Article Energy & Fuels

Double-atom catalysts as a molecular platform for heterogeneous oxygen evolution electrocatalysis

Lichen Bai et al.

Summary: This study presents a general synthesis method for Co-, Fe- and Ni-containing double-atom catalysts from their single-atom precursors via in situ electrochemical transformation. The characterization reveals molecule-like bimetallic active sites for these supported catalysts, with proposed catalytic cycles showing bimetallic cooperation. The mechanisms for O-O bond formation differ in the site and source of OH- as well as the order of proton and electron transfer.

NATURE ENERGY (2021)

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Article Chemistry, Multidisciplinary

Rational Design of Highly Stable and Active MXene-Based Bifunctional ORR/OER Double-Atom Catalysts

Bo Wei et al.

Summary: Designing highly active and bifunctional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysts with non-noble metals such as Fe/Co/Ni on MXene surfaces has shown superior performance compared to traditional unifunctional catalysts, providing a novel pathway for tunable catalytic behavior in MXenes. The electronic structure analyses revealed that the excellent catalytic activities in MXene-based DACs are attributed to the electron-capturing capability and synergistic interactions between Fe/Co/Ni adsorbents and MXene substrate. These findings not only suggest promising candidates for MXene-based bifunctional ORR/OER catalysts but also offer new theoretical insights into rationally designing noble-metal-free bifunctional DACs.

ADVANCED MATERIALS (2021)

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Review Chemistry, Physical

Rational catalyst design for oxygen evolution under acidic conditions: strategies toward enhanced electrocatalytic performance

Yu Zhang et al.

Summary: Electrochemical water splitting under acidic conditions can convert renewable energy into hydrogen, but designing high-performance acidic OER electrocatalysts remains a challenge. Strategies such as defect engineering, structural manipulation, atomic arrangement tailoring, and interface regulation are crucial for developing efficient OER catalysts.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Mo2B2 MBene-supported single-atom catalysts as bifunctional HER/OER and OER/ORR electrocatalysts

Tian Zhang et al.

Summary: This study investigated the catalytic activity of Mo2B2 MBene-supported single-atom catalysts for the oxygen evolution reaction, oxygen reduction reaction, and hydrogen evolution reaction. Transition metal atoms embedded in the structure showed potential as bifunctional electrocatalysts with promising applications.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Mo2B2 MBene-supported single-atom catalysts as bifunctional HER/OER and OER/ORR electrocatalysts

Tian Zhang et al.

Summary: By conducting first-principles calculations, this study investigated the catalytic activities of Mo2B2 MBene-supported single-atom catalysts for OER, ORR, and HER. The results show that Ni@Mo2B2 can be a bifunctional catalyst for HER/OER, while Cu@Mo2B2 can serve as a bifunctional catalyst for OER/ORR, suggesting a potential avenue for the development of non-noble-metal-based bifunctional MBene electrocatalysts.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Review Energy & Fuels

MXene and MBene as efficient catalysts for energy conversion: roles of surface, edge and interface

Si Zhou et al.

Summary: MXenes and MBenes, as part of a two-dimensional transition metal carbides family, have attracted tremendous attention in recent years due to their diverse chemical properties in renewable energy applications. They exhibit superior electrical conductivity, high hydrophility, and outstanding stability, showing promising prospects for applications. The roles of the surface, edge, and interface of these two-dimensional nanostructures in energy conversion have been discussed.

JOURNAL OF PHYSICS-ENERGY (2021)

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Designing Atomic Active Centers for Hydrogen Evolution Electrocatalysts

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Atomic-level tuning of Co-N-C catalyst for high-performance electrochemical H2O2 production

Euiyeon Jung et al.

NATURE MATERIALS (2020)

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Novel 2D Transition-Metal Carbides: Ultrahigh Performance Electrocatalysts for Overall Water Splitting and Oxygen Reduction

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ADVANCED FUNCTIONAL MATERIALS (2020)

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Nitrogen-Doped Ti3C2 MXene: Mechanism Investigation and Electrochemical Analysis

Chengjie Lu et al.

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Cu Anchored Ti2NO2as High Performance Electrocatalyst for Oxygen Evolution Reaction: A Density Functional Theory Study

Zhiguo Chen et al.

CHEMCATCHEM (2020)

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Two-Dimensional Titanium and Molybdenum Carbide MXenes as Electrocatalysts for CO2 Reduction

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ISCIENCE (2020)

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Theoretical Study of Transition-Metal-Modified Mo2CO2MXene as a Catalyst for the Hydrogen Evolution Reaction

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Single Copper Atoms Supported on ZnS as an Efficient Catalyst for Electrochemical Reduction of CO to CH3OH

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Atomically dispersed M-N-C catalysts for the oxygen reduction reaction

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2D Transition Metal Carbides (MXenes): Applications as an Electrically Conducting Material

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Screening effective single-atom ORR and OER electrocatalysts from Pt decorated MXenes by first-principles calculations

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Supported dual-atom catalysts: Preparation, characterization, and potential applications

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A Ti3C2O2 supported single atom, trifunctional catalyst for electrochemical reactions

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High throughput screening of M3C2 MXenes for efficient CO2 reduction conversion into hydrocarbon fuels

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Rational design of bifunctional ORR/OER catalysts based on Pt/Pd-doped Nb2CT2 MXene by first-principles calculations

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Reasonable Design of MXene-Supported Dual-Atom Catalysts with High Catalytic Activity for Hydrogen Evolution and Oxygen Evolution Reaction: A First-Principles Investigation

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