Theory-guided electrocatalyst engineering: From mechanism analysis to structural design

M Zhang, K Zhang, X Ai, X Liang, Q Zhang… - Chinese Journal of …, 2022 - Elsevier
The exploitation of competent electrocatalysts is a key issue of the broad application of many
promising electrochemical processes, including the hydrogen evolution reaction (HER), the …

Single-atom catalysts: advances and challenges in metal-support interactions for enhanced electrocatalysis

Y Mu, T Wang, J Zhang, C Meng, Y Zhang… - Electrochemical Energy …, 2022 - Springer
Abstract Single-atom catalysts (SACs), which contain a single metal atom supported on a
well-confined substrate, are among the most promising heterogeneous catalysts owing to …

Immobilizing nZVI particles on MBenes to enhance the removal of U (VI) and Cr (VI) by adsorption-reduction synergistic effect

F Liu, Y Lou, F Xia, B Hu - Chemical Engineering Journal, 2023 - Elsevier
Herein, a novel collaborative strategy for enhancing the removal of U (VI)/Cr (VI) was
developed through loading nZVI into the inter-layer structure of MBenes. Spectroscopic …

Machine learning assisted high-throughput screening of transition metal single atom based superb hydrogen evolution electrocatalysts

M Umer, S Umer, M Zafari, M Ha, R Anand… - Journal of Materials …, 2022 - pubs.rsc.org
Carbon-based transition metal (TM) single-atom catalysts (SACs) have shown great
potential toward electrochemical water splitting and H2 production. Given that two …

A rising 2D star: novel MBenes with excellent performance in energy conversion and storage

T Xu, Y Wang, Z Xiong, Y Wang, Y Zhou, X Li - Nano-Micro Letters, 2023 - Springer
As a flourishing member of the two-dimensional (2D) nanomaterial family, MXenes have
shown great potential in various research areas. In recent years, the continued growth of …

High‐Throughput Screening of Electrocatalysts for Nitrogen Reduction Reactions Accelerated by Interpretable Intrinsic Descriptor

X Lin, Y Wang, X Chang, S Zhen, ZJ Zhao… - Angewandte …, 2023 - Wiley Online Library
Developing easily accessible descriptors is crucial but challenging to rationally design
single‐atom catalysts (SACs). This paper describes a simple and interpretable activity …

Machine learning for design principles for single atom catalysts towards electrochemical reactions

M Tamtaji, H Gao, MD Hossain, PR Galligan… - Journal of Materials …, 2022 - pubs.rsc.org
Machine learning (ML) integrated density functional theory (DFT) calculations have recently
been used to accelerate the design and discovery of heterogeneous catalysts such as single …

From prediction to design: recent advances in machine learning for the study of 2D materials

H He, Y Wang, Y Qi, Z Xu, Y Li, Y Wang - Nano Energy, 2023 - Elsevier
Although data-driven approaches have made significant strides in various scientific fields,
there has been a lack of systematic summaries and discussions on their application in 2D …

Rational design of atomic site catalysts for electrocatalytic nitrogen reduction reaction: One step closer to optimum activity and selectivity

Y Ying, K Fan, J Qiao, H Huang - Electrochemical Energy Reviews, 2022 - Springer
The electrocatalytic nitrogen reduction reaction (NRR) has been one of the most intriguing
catalytic reactions in recent years, providing an energy-saving and environmentally friendly …

High-throughput screening of efficient biatom catalysts based on monolayer carbon nitride for the nitric oxide reduction reaction

Y Zang, Q Wu, S Wang, B Huang, Y Dai… - The Journal of Physical …, 2022 - ACS Publications
Exploring efficient catalysts for the nitric oxide reduction reaction (NORR) toward NH3
synthesis is becoming increasingly important for tackling both NH3 synthesis and NO …