Engineering strategies and active site identification of MXene-based catalysts for electrochemical conversion reactions
MXenes have been extensively studied due to their high metallic conductivity, hydrophilic
properties, tunable layer structure and attractive surface chemistry, making them highly …
properties, tunable layer structure and attractive surface chemistry, making them highly …
Density functional theory studies of transition metal carbides and nitrides as electrocatalysts
Transition metal carbides and nitrides are interesting non-precious materials that have been
shown to replace or reduce the loading of precious metals for catalyzing several important …
shown to replace or reduce the loading of precious metals for catalyzing several important …
Recent advances in the synthesis and electrocatalytic application of MXene materials
TY Shuai, QN Zhan, HM Xu, CJ Huang… - Chemical …, 2023 - pubs.rsc.org
MXenes are a class of two-dimensional materials with a graphene-like structure, which have
excellent optical, biological, thermodynamic, electrical and magnetic properties. Due to the …
excellent optical, biological, thermodynamic, electrical and magnetic properties. Due to the …
High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight
For ever-growing demand of clean and renewable energy resources, finding a low-cost,
earth abundant, and an efficient electrocatalyst to replace platinum-based catalysts for …
earth abundant, and an efficient electrocatalyst to replace platinum-based catalysts for …
Atomically Dispersed Alkaline‐Earth Metals as Active Centers for CO2 Electroreduction to Exclusively Produce Formate
Electrocatalytic CO2 reduction reaction (CO2RR) to produce formate (HCOOH) attracts
special interest in the upgrade of waste CO2. For the selective CO2 conversion into HCOOH …
special interest in the upgrade of waste CO2. For the selective CO2 conversion into HCOOH …
Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory
Renewably driven, electrochemical conversion of carbon dioxide into value-added products
is expected to be a critical tool in global decarbonization. However, theoretical studies …
is expected to be a critical tool in global decarbonization. However, theoretical studies …
Green energy harvesting from CO2 and NOx by MXene materials: Detailed historical and future prospective
Improving the carbon dioxide and nitrogen oxide reduction reactions (CO 2 RR and NORR)
can reduce anthropogenic greenhouse gas emissions while selectively producing …
can reduce anthropogenic greenhouse gas emissions while selectively producing …
MXene-based single atom catalysts for efficient CO2RR towards CO: a novel strategy for high-throughput catalyst design and screening
S Cao, H Chen, Y Hu, J Li, C Yang, Z Chen… - Chemical Engineering …, 2023 - Elsevier
A top-down strategy is performed to design Ti 3 C 2 O 2 MXene-based single atom catalysts
(SACs) considering the coordination environment and active metal center. A total of 50 SAC …
(SACs) considering the coordination environment and active metal center. A total of 50 SAC …
Single-atom catalysts on supported silicomolybdic acid for CO 2 electroreduction: a DFT prediction
C Zhao, X Su, S Wang, Y Tian, L Yan… - Journal of Materials …, 2022 - pubs.rsc.org
The electrocatalytic CO2 reduction reaction (CO2RR) is an effective way to convert CO2 into
fuels which relies on efficient catalysts due to extreme reaction activation barriers. As a new …
fuels which relies on efficient catalysts due to extreme reaction activation barriers. As a new …
DFT and machine learning studies on a multi-functional single-atom catalyst for enhanced oxygen and hydrogen evolution as well as CO2 reduction reactions
In this contribution, the design of a graphene-supported high-entropy single-atom catalyst
(HESAC) composed of Fe, Co, Ni, and Ru metal atoms (FeCoNiRu-HESAC) is proposed …
(HESAC) composed of Fe, Co, Ni, and Ru metal atoms (FeCoNiRu-HESAC) is proposed …