国家/地区 China（10）
关键词 DENSITY FUNCTIONAL THEORY（10）
出版物 APPLIED SURFACE SCI.（3） JOURNAL OF MOLECULA.（3）
出版时间 2018（4） 2019（2） 2020（2） 2021（2）
机构 KUNMING UNIV.（3） CHINESE ACAD.（2） NORTHWESTERN.（2）
作者 LI K（10）

First-principles studies of HF and HCl adsorption over graphene

JOURNAL OF MOLECULAR MODELING

RAN JW, HAO XG, LI K, WANG C, SONG X, SUN X, NING P

Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study

APPLIED SURFACE SCIENCE

LI K, LI N, YAN NN, WANG TY, ZHANG YT, SONG Q, LI HJ

Theoretical study on simultaneous removal of SO2, NO, and Hg-0 over graphene: competitive adsorption and adsorption type change

JOURNAL OF MOLECULAR MODELING

ZHAO XM, LI K, NING P, WANG C, SUN X, MA YX, SONG X, JIA LJ, HAO XG

Improved Oxygen Reduction Activity in Heteronuclear FeCo-Codoped Graphene: A Theoretical Study

ACS SUSTAINABLE CHEMISTRY ENGINEERING

MENG YN, YIN C, LI K, TANG H, WANG Y, WU ZJ

Adsorption and dissociation of CH(4)on graphene: A density functional theory study

APPLIED SURFACE SCIENCE

LI K, LI HJ, YAN NN, WANG TY, ZHAO ZG

Density functional theory study on the hydrolysis process of COS and CS2 on a graphene surface

RESEARCH ON CHEMICAL INTERMEDIATES

HAN S, YANG H, NING P, LI K, TANG LH, WANG C, SUN X, SONG X

CH4 dissociation in the early stage of graphene growth on Fe-Cu(100) surface: Theoretical insights

APPLIED SURFACE SCIENCE

TIAN BY, LIU TH, YANG YY, LI K, WU ZJ, WANG Y

Theoretical insights on the oxygen-reduction reaction mechanism of LaN4-embedded graphene

JOURNAL OF MOLECULAR MODELING

SUN XX, LI K, YIN C, WANG Y, TANG H, WU ZJ

Dissociation mechanisms of CH4 on pristine, N-doped and vacancy graphene by DFT study

DIAMOND RELATED MATERIALS

LI K, LI HJ, LI N, SONG Q, QI LH

Density functional theory study of single Ni atom decorated N-doped graphene for high performance H2S sensor

CHEMICAL PHYSICS LETTERS

LI Y, YANG YY, LI K, WANG YW, NING P, SUN X