Construction of high accuracy machine learning interatomic potential for surface/interface of nanomaterials—A review

K Wan, J He, X Shi - Advanced Materials, 2024 - Wiley Online Library
The inherent discontinuity and unique dimensional attributes of nanomaterial surfaces and
interfaces bestow them with various exceptional properties. These properties, however, also …

Understanding and Tuning the Effects of H2O on Catalytic CO and CO2 Hydrogenation

M Wang, G Zhang, H Wang, Z Wang, Y Zhou… - Chemical …, 2024 - ACS Publications
Catalytic CO x (CO and CO2) hydrogenation to valued chemicals is one of the promising
approaches to address challenges in energy, environment, and climate change. H2O is an …

Fundamental understanding of hydrogen evolution reaction on zinc anode surface: A first-principles study

X Liu, Y Guo, F Ning, Y Liu, S Shi, Q Li, J Zhang, S Lu… - Nano-Micro Letters, 2024 - Springer
Hydrogen evolution reaction (HER) has become a key factor affecting the cycling stability of
aqueous Zn-ion batteries, while the corresponding fundamental issues involving HER are …

High-entropy engineering with regulated defect structure and electron interaction tuning active sites for trifunctional electrocatalysis

X Zou, J **e, Z Mei, Q **g, X Sheng, C Zhang… - Proceedings of the …, 2024 - pnas.org
High-entropy alloy nanoparticles (HEANs) possessing regulated defect structure and
electron interaction exhibit a guideline for constructing multifunctional catalysts. However …

New mechanistic insights into electrokinetic competition between nitrogen reduction and hydrogen evolution reactions

L Jiang, X Bai, X Zhi, Y Jiao - Advanced Energy Materials, 2024 - Wiley Online Library
Achieving both high activity and selectivity presents a significant challenge for
electrochemical N2 reduction (eNRR) due to the competing hydrogen evolution reaction …

Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field

B Lin, J Jiang, XC Zeng, L Li - Nature Communications, 2023 - nature.com
Understanding the phase behaviour of nanoconfined water films is of fundamental
importance in broad fields of science and engineering. However, the phase behaviour of the …

Effect of ion-specific water structures at metal surfaces on hydrogen production

Y Tian, B Huang, Y Song, Y Zhang, D Guan… - Nature …, 2024 - nature.com
Water structures at electrolyte/electrode interfaces play a crucial role in determining the
selectivity and kinetics of electrochemical reactions. Despite extensive experimental and …

Mediating triple ions migration behavior via a fluorinated separator interface toward highly reversible aqueous Zn batteries

F Shen, H Du, H Qin, Z Wei, W Kuang, N Hu, W Lv, Z Yi… - Small, 2024 - Wiley Online Library
Rampant dendrite growth, electrode passivation and severe corrosion originate from the
uncontrolled ions migration behavior of Zn2+, SO42−, and H+, which are largely …

Full solar spectrum-driven Cu2O/PDINH heterostructure with enhanced photocatalytic antibacterial activity and mechanism insight

C Ma, W Wang, W Li, T Sun, H Feng, G Lv… - Journal of Hazardous …, 2023 - Elsevier
Marine biofouling hazards the sustainable development of the environment and has become
a potential threat to environmental and ecological security. Photocatalytic antibacterial …

Nanoscale chemical characterization of materials and interfaces by tip-enhanced Raman spectroscopy

YF Bao, MY Zhu, XJ Zhao, HX Chen, X Wang… - Chemical Society …, 2024 - pubs.rsc.org
Materials and their interfaces are the core for the development of a large variety of fields,
including catalysis, energy storage and conversion. In this case, tip-enhanced Raman …