Graphynes and graphdiynes for energy storage and catalytic utilization: Theoretical insights into recent advances

H Li, JH Lim, Y Lv, N Li, B Kang, JY Lee - Chemical Reviews, 2023 - ACS Publications
Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …

Machine learning: a new paradigm in computational electrocatalysis

X Zhang, Y Tian, L Chen, X Hu… - The Journal of Physical …, 2022 - ACS Publications
Designing and screening novel electrocatalysts, understanding electrocatalytic mechanisms
at an atomic level, and uncovering scientific insights lie at the center of the development of …

Machine learning-assisted low-dimensional electrocatalysts design for hydrogen evolution reaction

J Li, N Wu, J Zhang, HH Wu, K Pan, Y Wang, G Liu… - Nano-Micro Letters, 2023 - Springer
Efficient electrocatalysts are crucial for hydrogen generation from electrolyzing water.
Nevertheless, the conventional" trial and error" method for producing advanced …

Cost-effective electrocatalysts for hydrogen evolution reactions (HER): challenges and prospects

J Verma, S Goel - International Journal of Hydrogen Energy, 2022 - Elsevier
In the extant literature, a wide variety of processes for the production of H 2 can be seen but
the active, cost-effective and stable metal electrocatalysts for hydrogen evolution reaction …

Hybrid double atom catalysts for hydrogen evolution reaction: a sweet marriage of metal and nonmetal

L Zhang, X Guo, S Zhang… - Advanced Energy …, 2024 - Wiley Online Library
Searching for active and low‐cost electrocatalysts for the hydrogen evolution reaction (HER)
is crucial to develop sustainable energy, yet it remains a significant challenge. Based on the …

Modeling Single‐Atom Catalysis

G Di Liberto, G Pacchioni - Advanced Materials, 2023 - Wiley Online Library
Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …

Unlocking the performance of ternary metal (hydro) oxide amorphous catalysts via data-driven active-site engineering

D Zhang, H Li, H Lu, Z Yin, Z Fusco, A Riaz… - Energy & …, 2023 - pubs.rsc.org
Ternary metal (hydro) oxide amorphous catalysts are attractive oxygen evolution reaction
(OER) catalysts due to their high performance and cost-effectiveness, but a fundamental …

MatGPT: A vane of materials informatics from past, present, to future

Z Wang, A Chen, K Tao, Y Han, J Li - Advanced Materials, 2024 - Wiley Online Library
Combining materials science, artificial intelligence (AI), physical chemistry, and other
disciplines, materials informatics is continuously accelerating the vigorous development of …

First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction

A Allangawi, MA Gilani, K Ayub, T Mahmood - International Journal of …, 2023 - Elsevier
The hydrogen evolution reaction (HER) is a promising process to produce high purity
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …

Atomic layers of ruthenium oxide coupled with Mo2TiC2Tx MXene for exceptionally high catalytic activity toward water oxidation

JN Tiwari, M Umer, G Bhaskaran, S Umer, G Lee… - Applied Catalysis B …, 2023 - Elsevier
Progress in acidic water splitting has remained limited because of low oxygen evolution
reaction (OER) activities, sluggish reaction kinetics, and severe catalyst degradation. Thus, a …