[HTML][HTML] Unlocking the potential: Machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation

R Ding, J Chen, Y Chen, J Liu, Y Bando… - Chemical Society …, 2024 - pubs.rsc.org
Machine learning (ML) is rapidly emerging as a pivotal tool in the hydrogen energy industry
for the creation and optimization of electrocatalysts, which enhance key electrochemical …

When Machine Learning Meets 2D Materials: A Review

B Lu, Y Xia, Y Ren, M Xie, L Zhou, G Vinai… - Advanced …, 2024 - Wiley Online Library
The availability of an ever‐expanding portfolio of 2D materials with rich internal degrees of
freedom (spin, excitonic, valley, sublattice, and layer pseudospin) together with the unique …

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated gC3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the …

MV Jyothirmai, R Dantuluri, P Sinha… - … Applied Materials & …, 2024 - ACS Publications
Rising global energy demand, accompanied by environmental concerns linked to
conventional fossil fuels, necessitates a shift toward cleaner and sustainable alternatives …

Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study

Y Bo, Q Zhang, Y Zhang, X Yang, B Wang… - … and Theoretical Chemistry, 2024 - Elsevier
By utilizing density functional theory (DFT), we explore the adsorption and sensing
performance of NO, NO 2, SO 2 and CO on intrinsic GaN/MoTe 2 heterostructure, vacancy …

Phase transition of NixMo1-xSe2 alloy to boost hydrogen evolution reaction

Y Yu, J Cheng, Z Sui, S Lei, S Xiong, K Liu, L Zhang… - Fuel, 2025 - Elsevier
Alloying and phase change engineering have been used as effective methods to enhance
catalytic performance. Herein, we have synthesized Ni x Mo 1− x Se 2 (x= 0–1) alloys by …

Predicted C–N coupling performance of lateral heterostructure interfaces between two types of layered materials for electrochemical synthesis of acetamide and …

T Zhou, C Shen, X Wang, X Lan, Y Xiao - Chemical Engineering Science, 2024 - Elsevier
Currently, carbon dioxide reduction (CO 2 RR) can convert CO 2 into many high-value
hydrocarbon chemicals via electrochemical processes, contributing to achieving energy …

Theoretical Calculation Assisted by Machine Learning Accelerate Optimal Electrocatalyst Finding for Hydrogen Evolution Reaction

Y Zhang, X Liu, W Wang - ChemElectroChem, 2024 - Wiley Online Library
Electrocatalytic hydrogen evolution reaction (HER) is a promising strategy to solve and
mitigate the coming energy shortage and global environmental pollution. Searching for …

Recent Advancements in Scalable Hydrogen Generation: An Integrated Approach of Experiments, Computation, and Machine Learning

R Agarwalla, R Mudoi, U Bora, J Deb… - … and Green Hydrogen …, 2024 - ACS Publications
Hydrogen is recognized as a promising clean energy carrier for a sustainable future,
particularly with the growing attention towards green hydrogen production via …