Hydrogen Gas Adsorption on Pd- and Pt-Decorated GaN (0001) Surface: A First-Principles Study

被引：4
|
作者：
Wang, Hengshan [1 ]
Zhang, Heqiu [1 ]
Liu, Jun [1 ]
Xue, Dongyang [1 ]
Liang, Hongwei [1 ]
Xia, Xiaochuan [1 ]
机构：
[1] Dalian Univ Technol, Sch Microelect, Dalian 116024, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2020年 / 257卷 / 03期
基金：
美国国家科学基金会; 中国博士后科学基金;
关键词：
density functional theory; density of states; hydrogen gas; Pd(Pt)-decorated GaN; SCHOTTKY DIODE; SENSORS; PT/GAN; PD/GAN; MOS;
D O I：
10.1002/pssb.201900420
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Herein, density functional theory (DFT) calculations are carried out to investigate the hydrogen gas adsorption on the Pd(Pt)-decorated GaN (0001) surface. It is found that the diffusion barrier of Pd (Pt) on the GaN (0001) surface is 0.3996 (0.602) eV. Hydrogen molecule adsorbed on the Pt-decorated GaN (0001) surface can dissociate into hydrogen atoms. The comparison of the density of states and Mulliken charge analysis of the hydrogen molecule adsorption on the Pd(Pt)-decorated GaN (0001) surface are analyzed in detail. The Pt-decorated GaN (0001) surface is found to have a high sensing ability for hydrogen molecules from the theoretical point of view.
引用
收藏
页数：7
相关论文
共 50 条
  • [1] Vanadium adsorption and incorporation at the GaN(0001) surface: A first-principles study
    Gonzalez-Hernandez, Rafael
    Lopez-Perez, William
    Guadalupe Moreno-Armenta, Maria
    Arbey Rodriguez M, Jairo
    [J]. PHYSICAL REVIEW B, 2010, 81 (19)
  • [2] Oxygen adsorption on Graphene/GaN (0001) surface: A first-principles study
    Herrera-Rodriguez, F.
    Martinez-Aguilar, E.
    Guerrero-Sanchez, J.
    Rodriguez, J. A.
    Moreno-Armenta, M. G.
    [J]. SURFACE SCIENCE, 2019, 690
  • [3] Hydrogen gas sensing mechanism of Pt-decorated GaN nanowire surface: A perspective from first principle study
    Liu, Lei
    Xia, Sihao
    Diao, Yu
    Lu, Feifei
    Tian, Jian
    [J]. SOLID STATE IONICS, 2020, 350
  • [4] Lead adsorption onto Ni- and Pt-decorated nano γ-alumina: A first-principles study
    Karami, Zohre
    Mashhadzadeh, Amin Hamed
    Shahmoradi, Ahmad
    Ganjali, Mohammad Reza
    Vatanpour, Vahid
    Esmaeili, Amin
    Habibzadeh, Sajjad
    Sharma, Gaurav
    Stadler, Florian J.
    Saeb, Mohammad Reza
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2021, 337
  • [5] Behavior of aluminum adsorption and incorporation at GaN(0001) surface: First-principles study
    Qin, Zhenzhen
    Xiong, Zhihua
    Qin, Guangzhao
    Wan, Qixin
    [J]. JOURNAL OF APPLIED PHYSICS, 2013, 114 (19)
  • [6] A First-principles Study of the Adsorption of Chloroform on graphene Decorated by Pd-(- ＝ 1—3)Atoms/Clusters
    Fan, Qingqing
    An, Libao
    Chang, Chunrui
    Zhang, Zhiming
    Jia, Xiaotong
    [J]. Cailiao Daobao/Materials Reports, 2023, 37 (21):
  • [7] Pt-decorated graphene as superior media for H2S adsorption: A first-principles study
    Ganji, Masoud Darvish
    Sharifi, Narges
    Ardjmand, Mahdi
    Ahangari, Morteza Ghorbanzadeh
    [J]. APPLIED SURFACE SCIENCE, 2012, 261 : 697 - 704
  • [8] First-principles calculations of ethanethiol adsorption and decomposition on GaN (0001) surface
    Hu, Chun-Li
    Chen, Yong
    Li, Jun-Qian
    Zhang, Yong-Fan
    [J]. APPLIED SURFACE SCIENCE, 2008, 254 (20) : 6514 - 6520
  • [9] First-principles study of the adsorption and dissociation of NO on the Be(0001) surface
    Wang, Shuangxi
    Zhang, Ping
    [J]. EUROPEAN PHYSICAL JOURNAL B, 2022, 95 (05):
  • [10] First-principles study of the adsorption and dissociation of NO on the Be(0001) surface
    Shuangxi Wang
    Ping Zhang
    [J]. The European Physical Journal B, 2022, 95
12345