国家/地区 China（7）
关键词 REAXFF（4） GRAPHENE OXIDE（3） GRAPHENE SURFACE（3）
STRUCTURAL ARRANGEM.（3） ACTIVE SITE（2） MOLECULAR DYNAMIC（2）
出版物 APPLIED SURFACE SCI.（3）
出版时间 2022（4） 2023（2）
机构
作者 BU YS（7）

High-temperature pyrolysis behavior and structural evolution mechanism of graphene oxide: A ReaxFF molecular dynamics simulation

APPLIED SURFACE SCIENCE

BU YS, GUO F, LI KJ, LIANG Z, ZHANG JL, JIANG CH, BI ZS

The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study

JOURNAL OF MOLECULAR MODELING

LIANG Z, LI KJ, GUO F, ZHANG H, BU YS, ZHANG JL

The effect of vacancy size on the oxidation process of graphene by CO2: A ReaxFF molecular dynamics study

DIAMOND RELATED MATERIALS

XIONG ZX, LIANG Z, BU YS, LI KJ, ZHANG H, ZHANG JL

Impact of oxidants O-2, H2O, and CO2 on graphene oxidation: A critical comparison of reaction kinetics and gasification behavior

CHEMICAL ENGINEERING JOURNAL

LIANG Z, KHANNA R, LI KJ, GUO F, MA Y, ZHANG H, BU YS, BI ZS, ZHANG JL

Adsorption and reaction mechanisms of single and double H2O molecules on graphene surfaces with defects: a density functional theory study

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

LIANG Z, LI KJ, WANG ZM, BU YS, ZHANG JL

Mechanical behavior and failure mechanism of multilayer graphene oxides with various oxygen contents and functional types: A ReaxFF molecular dynamics simulation

APPLIED SURFACE SCIENCE

BU YS, LI KJ, GUO F, LIANG Z, ZHANG JL

Evolution of layer distance and structural arrangement of graphene oxide with various oxygen content and functional types in low temperature: A ReaxFF molecular dynamics simulation

APPLIED SURFACE SCIENCE

BU YS, LI KJ, XIONG ZX, LIANG Z, ZHANG JL, BI ZS, ZHANG H