Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials

B Mortazavi, X Zhuang, T Rabczuk, AV Shapeev - Materials Horizons, 2023 - pubs.rsc.org
Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a
growing interest has been developed in the replacement of empirical interatomic potentials …

Recent progress on graphene-analogous 2D nanomaterials: Properties, modeling and applications

B Liu, K Zhou - Progress in Materials Science, 2019 - Elsevier
Boosted by the great success of graphene, the past decade has witnessed the rapid
development of graphene-analogous two-dimensional (2D) nanomaterials. Despite the high …

Iron atom–cluster interactions increase activity and improve durability in Fe–N–C fuel cells

X Wan, Q Liu, J Liu, S Liu, X Liu, L Zheng… - Nature …, 2022 - nature.com
Simultaneously increasing the activity and stability of the single-atom active sites of M–N–C
catalysts is critical but remains a great challenge. Here, we report an Fe–N–C catalyst with …

Designing boron nitride islands in carbon materials for efficient electrochemical synthesis of hydrogen peroxide

S Chen, Z Chen, S Siahrostami, D Higgins… - Journal of the …, 2018 - ACS Publications
Heteroatom-doped carbons have drawn increasing research interest as catalysts for various
electrochemical reactions due to their unique electronic and surface structures. In particular …

Colloquium: Phononic thermal properties of two-dimensional materials

X Gu, Y Wei, X Yin, B Li, R Yang - Reviews of Modern Physics, 2018 - APS
Following the emergence of many novel two-dimensional (2D) materials beyond graphene,
interest has grown in exploring implications for fundamental physics and practical …

Graphene-analogous low-dimensional materials

Q Tang, Z Zhou - Progress in materials science, 2013 - Elsevier
Graphene, an atomic monolayer of carbon atoms in a honeycomb lattice realized in 2004,
has rapidly risen as the hottest star in materials science due to its exceptional properties …

Measuring phonon dispersion at an interface

R Qi, R Shi, Y Li, Y Sun, M Wu, N Li, J Du, K Liu… - Nature, 2021 - nature.com
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new
phonon modes localized at the interface. These modes have an essential role in thermal …

Ultra high stiffness and thermal conductivity of graphene like C3N

B Mortazavi - Carbon, 2017 - Elsevier
Recently, single crystalline carbon nitride 2D material with a C 3 N stoichiometry has been
synthesized. In this investigation, we explored the mechanical response and thermal …

Multilayer in-plane graphene/hexagonal boron nitride heterostructures: Insights into the interfacial thermal transport properties

T Liang, M Zhou, P Zhang, P Yuan, D Yang - International Journal of Heat …, 2020 - Elsevier
Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the
possibility to create an unprecedented architecture using 2D atomic layer building blocks …

Carbon dioxide separation performance evaluation of amine-based versus choline-based deep eutectic solvents

X Song, J Yuan, C Yang, G Deng, Z Wang… - … and Sustainable Energy …, 2023 - Elsevier
Carbon capture technology can address the fundamental causes of carbon dioxide
emissions. Deep eutectic solvents stand out among the several existing, due to their …