国家/地区 China（9）
关键词 DFT（9）
出版物
出版时间 2015（9）
机构 HARBIN NORMA.（2）
作者 ZHAO JX（2）

Theoretical study of stabilities, electronic, and catalytic performance of supported platinum on modified graphene

MOLECULAR PHYSICS

TIAN HW, FENG W, WANG R, LIU HL, HUANG XR

Influence of interface structures on the properties of molybdenum disulfide/graphene composites: A density functional theory study

JOURNAL OF ALLOYS COMPOUNDS

ZAN WY, GENG W, LIU HX, YAO XJ

Study on adsorption and desorption of ammonia on graphene

NANOSCALE RESEARCH LETTERS

ZHANG ZW, ZHANG XF, LUO W, YANG H, HE YL, LIU YX, ZHANG XA, PENG G

The strong effect of substituents on the carbonyl reduction in graphene oxide: A DFT study

COMPUTATIONAL THEORETICAL CHEMISTRY

ZHAO WH, YANG LJ, QING LH, LV XM, YI LY, LI H, CHEN ZQ

The integrated spintronic functionalities of an individual high-spin state spin-crossover molecule between graphene nanoribbon electrodes

NANOTECHNOLOGY

ZHU L, ZOU F, GAO JH, FU YS, GAO GY, FU HH, WU MH, LU JT, YAO KL

Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study

APPLIED SURFACE SCIENCE

LI M, LIU YJ, ZHAO JX, WANG XG

Effect of configuration and biaxial strain to electronic structure of half-fluorinated graphene

SURFACE SCIENCE

YU WZ, GAO SP

The mechanisms of oxygen reduction reaction on phosphorus doped graphene: A first-principles study

JOURNAL OF POWER SOURCES

ZHANG XL, LU ZS, FU ZM, TANG YA, MA DW, YANG ZX

High stability and reactivity of defective graphene-supported FenPt13-n (n=1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study

JOURNAL OF NANOPARTICLE RESEARCH

XU D, TIAN Y, ZHAO JX, WANG XZ