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3 articles related to "First Principle Study"

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Articles

Original Research

Published on 27 Jul 2021

Hydrogen Atom and Molecule Adsorptions on FeCrAl (100) Surface: A First-Principle Study

in Nuclear Energy

Xiaojing Li
Yu Ma
Wenzhong Zhou
Zhao Liu

Frontiers in Energy Research

doi 10.3389/fenrg.2021.713493

3,765 views
12 citations

Original Research

Published on 18 Jun 2021

Bandgap Engineering and Near-Infrared-II Optical Properties of Monolayer MoS2: A First-Principle Study

in Nanoscience

Ke Yang
Tianyu Liu
Xiao-Dong Zhang

Frontiers in Chemistry

doi 10.3389/fchem.2021.700250

7,436 views
28 citations

Original Research

Published on 12 May 2022

Gas Sensing Mechanism and Adsorption Properties of C2H4 and CO Molecules on the Ag3–HfSe2 Monolayer: A First-Principle Study

in Nanoscience

Lufen Jia
Jianxing Chen
Xiaosen Cui
Zhongchang Wang
Wen Zeng
Qu Zhou

Frontiers in Chemistry

doi 10.3389/fchem.2022.911170

3,310 views
12 citations