Modeling and simulations for 2D materials: a ReaxFF perspective
Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …
increasingly pivotal role of advanced oxide materials, highlights the importance of …
The adsorption mechanism of hydrogen on FeO crystal surfaces: a density functional theory study
The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the
large amount of CO2 emissions produced by the steel industry. The reduction of iron oxides …
large amount of CO2 emissions produced by the steel industry. The reduction of iron oxides …
Thermal behaviour during initial stages of graphene oxidation: Implications for reaction kinetics and mechanisms
Atomic level understanding of graphene oxidation behaviour is presently far from complete.
During large scale preparation of graphene from graphene oxide (GO), persistent presence …
During large scale preparation of graphene from graphene oxide (GO), persistent presence …
Ab Initio Investigation of the Adsorption of CO2 Molecules on Defect Sites of Graphene Surfaces: Role of Local Vacancy Structures
An in-depth investigation into the adsorption of CO2 on graphene vacancies is essential for
the understanding of their applications in various industries. Herein, we report an …
the understanding of their applications in various industries. Herein, we report an …
Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity-Enhancing Effect of N-Layer (N = 1, 2, 3) Cyclo[18]carbon
Cyclo [18] carbon (C18) is an captivating allotrope of carbon synthesized recently, which has
drawn the attention among scientists. There are still few studies on the dynamic behaviors of …
drawn the attention among scientists. There are still few studies on the dynamic behaviors of …
The eruption of carbon chains in the oxidation of 2D Tin+ 1Cn (n= 1, 2, 3) MXenes
The oxidation of MXenes has aroused considerable interest and attention in recent years,
which is closely related to the synthesis process and environmental stability. However, there …
which is closely related to the synthesis process and environmental stability. However, there …
Structural transformation from low-coordinated oxides to high-coordinated oxides during the oxidation of Cu nanoparticles
Y Ma, X Zhang, P Zheng, E Ni, Y Wang… - The Journal of …, 2021 - ACS Publications
Comprehensively understanding the oxidation mechanism of copper nanoparticles (NPs) is
valuable to the corrosion protection of metals and controllable preparation of Cu oxide …
valuable to the corrosion protection of metals and controllable preparation of Cu oxide …
Effect of Hyperthermal Hybrid Gas Composition on the Interfacial Oxidation and Nitridation Mechanisms of Graphene Sheet
Graphene is one of the most promising thermal protection materials for high-speed aircraft
due to its lightweight and excellent thermophysical properties. At high Mach numbers, the …
due to its lightweight and excellent thermophysical properties. At high Mach numbers, the …
Hydrogenation of TiO 2 nanosheets and nanoparticles: Typical reduction stages and orientation-related anisotropic disorder
Nanostructured black TiO2 materials prepared through a hydrogenation process have
evoked significant interest in solar energy harvesting and conversion technologies due to …
evoked significant interest in solar energy harvesting and conversion technologies due to …