Competitive adsorption of CO and H<sub>2</sub> on strained Fe(110) surface

姓名
邮箱
手机号码
标题
留言内容
验证码

Abstract

In this work, the competitive adsorption behavior of H ₂and CO on strained Fe(110) are investigated by the first-principles method based on the spin-polarized density functional theory to study the hydrogen embrittlement of steels. The results show that the most stable adsorption site for CO is top site, and the orbital of CO molecule hybridizing with Fe 3p and 4s states illustrates a strong electronic interaction between them. The adsorption energy values of CO at the four calculated adsorption sites are more negative than those of H ₂, which favors the binding with Fe(110) surface. The potential energy variations for CO and H ₂molecules close to the surface are calculated. The attractive force of the Fe(110) surface acting on CO in 1.5–3 Å is greater than that acting on H ₂. The pre-adsorbed CO increases the dissociation energy barrier of H ₂from 0.08 eV to 0.13 eV but reduces the force between H ₂and surface. The surface tensile strain enhances the interaction between hydrogen and Fe(110), which, however, is reduced by the compressive strain. The opposite tendency is found in the adsorption of CO. The binding strength of CO is stronger than that of H ₂on the strained Fe(110) surface. The difference in adsorption energy between CO and H ₂decreases with tensile strain increasing. The effect of surface strain and partial pressure of CO gas phase on the surface coverage ratio of H atom are also calculated quantitatively based on thermodynamics at 298 K, with the partial pressure of H ₂set to be 10 MPa. The surface ratio of the H atom decreases with partial pressure of CO increasing. The hydrogen coverage drops nearly to zero when the partial pressure of CO reaches a certain value. This result reveals that CO can inhibit hydrogen adsorption on Fe surface. In the case where the surface ratio of hydrogen decreases to 1%, the corresponding CO partial pressures are 105 Pa, 1.1 × 10 ³Pa, 2.4 × 10 ⁵Pa on –2%, 0, 2% strained Fe(110) surface, respectively. High CO partial pressure is needed to suppress the hydrogen adsorption since the binding strength of CO is close to that of H ₂on the expanded surface.

Keywords:

Authors and contacts

Corresponding author:Zhao Wei-Min,zhaowm@upc.edu.cn

Funds:Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. ZR2017MEE005)

FullText HTML: translate this paragraph

References

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]

Cited By

DownLoad: Full-Size Img PowerPoint

吸附物	top	sb	lb	tf
CO	–1.89	–1.64	–1.82	–1.83
CO^[31](PBE)	–1.88	–1.63	–1.80	—
H₂	–0.47	–0.82	–1.04	–1.33

DownLoad: CSV

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]

[1]	Zhang Jiang-Lin, Wang Zhong-Min, Wang Dian-Hui, Hu Chao-Hao, Wang Feng, Gan Wei-Jiang, Lin Zhen-Kun.First principles study of V/Pd interface interactions and their hydrogen absorption properties. Acta Physica Sinica, 2023, 72(16): 168801.doi:10.7498/aps.72.20230132
[2]	Sheng Zhe, Dai Xian-Ying, Miao Dong-Ming, Wu Shu-Jing, Zhao Tian-Long, Hao Yue.First-principles study of hydrogen storage properties of silicene under different Li adsorption components. Acta Physica Sinica, 2018, 67(10): 107103.doi:10.7498/aps.67.20172720
[3]	Xu Zi-Wei, Shi Chang-Shuai, Zhao Guang-Hui, Wang Ming-Yuan, Liu Gui-Wu, Qiao Guan-Jun.Hydrogen adsorption mechanism on single-layer MoSe2 for hydrogen evolution reaction: First-principles study. Acta Physica Sinica, 2018, 67(21): 217102.doi:10.7498/aps.67.20180882
[4]	Jiang Ping-Guo, Wang Zheng-Bing, Yan Yong-Bo, Liu Wen-Jie.First-principles study of absorption mechanism of hydrogen on W20O58 (010) surface. Acta Physica Sinica, 2017, 66(24): 246801.doi:10.7498/aps.66.246801
[5]	Jiang Ping-Guo, Wang Zheng-Bing, Yan Yong-Bo.First-principles study on adsorption mechanism of hydrogen on tungsten trioxide surface. Acta Physica Sinica, 2017, 66(8): 086801.doi:10.7498/aps.66.086801
[6]	Wang Xiao-Xia, Liu Xin, Zhang Qiong, Chen Hong-Shan.Vibration states and entropy of adsorbed hydrogen molecules. Acta Physica Sinica, 2017, 66(10): 103601.doi:10.7498/aps.66.103601
[7]	Liu Feng-Bin, Chen Wen-Bin, Cui Yan, Qu Min, Cao Lei-Gang, Yang Yue.A first principles study on the active adsorbates on the hydrogenated diamond surface. Acta Physica Sinica, 2016, 65(23): 236802.doi:10.7498/aps.65.236802
[8]	Liu Xiu-Ying, Li Xiao-Feng, Yu Jing-Xin, Li Xiao-Dong.Density functional theory study of hydrogen spillover mechanism on Pd doped covalent organic frameworks COF-108. Acta Physica Sinica, 2016, 65(15): 157302.doi:10.7498/aps.65.157302
[9]	Huang Xiang-Qian, Lin Chen-Fang, Yin Xiu-Li, Zhao Ru-Guang, Wang En-Ge, Hu Zong-Hai.Hydrogen adsorption on one-dimensional graphene superlattices. Acta Physica Sinica, 2014, 63(19): 197301.doi:10.7498/aps.63.197301
[10]	Lu Qi-Liang, Luo Qi-Quan, Chen Li-Li.Density functional theory study of hydrogen adsorption on C@Al12 cluster. Acta Physica Sinica, 2010, 59(1): 234-238.doi:10.7498/aps.59.234
[11]	Liu Feng-Bin, Wang Jia-Dao, Chen Da-Rong, Zhao Ming, He Guang-Ping.The microstructures of the diamond (100) surfaces with different density of hydrogen adsorption. Acta Physica Sinica, 2010, 59(9): 6556-6562.doi:10.7498/aps.59.6556
[12]	Dai Wei, Tang Yong-Jian, Wang Chao-Yang, Sun Wei-Guo.Characteristics of hydrogen storage studied using homemade apparatus. Acta Physica Sinica, 2009, 58(10): 7313-7316.doi:10.7498/aps.58.7313
[13]	Song Hong-Zhou, Zhang Ping, Zhao Xian-Geng.First-principles calculation of Be(0001) thin films: quantum size effect and adsorption of atomic hydrogen. Acta Physica Sinica, 2007, 56(1): 465-473.doi:10.7498/aps.56.465
[14]	Song Hong-Zhou, Zhang Ping, Zhao Xian-Geng.First-principles calculation of atomic hydrogen adsorption on Be(1010) thin films. Acta Physica Sinica, 2006, 55(11): 6025-6031.doi:10.7498/aps.55.6025
[15]	Yu Yang, Xu Li-Fang, Gu Chang-Zhi.Ab initio study of the hydrogen-adsorbed diamond (001) surface. Acta Physica Sinica, 2004, 53(8): 2710-2714.doi:10.7498/aps.53.2710
[16]	HU XIAO-MING, LIN ZHANG-DA.HYDROGEN ADSORPTION INDUCED PHASE TRANSITIONS ON Si(100) STUDIED BY LEED. Acta Physica Sinica, 1996, 45(6): 985-989.doi:10.7498/aps.45.985
[17]	XIE JIAN-JUN, ZHANG TAO, LU WEN-CHANG.STUDY ON THE ADSORPTION OF HYDROGEN ON SUPPORTED-METAL SURFACES. Acta Physica Sinica, 1993, 42(11): 1815-1821.doi:10.7498/aps.42.1815
[18]	Hou Xia-yuan;Yang Shu; Dong Guo-sheng; Ding Xun-min; Wang Xun.HYDROGEN ADSORPTION ON GaAs AND InP (111), (III) SURFACES STUDIED BY HREELS. Acta Physica Sinica, 1987, 36(8): 1070-1074.doi:10.7498/aps.36.1070
[19]	Hu Ji-huang, Liu Guo-hui, Wang Xun.A STUDY ABOUT THE EXISTENCE OF DIHYDRIDE PHASE ON HYDROGEN CHEMISORBED Si(111) SURFACE. Acta Physica Sinica, 1986, 35(9): 1192-1198.doi:10.7498/aps.35.1192
[20]	JIN XIAO-FENG, FENG YI-QING, ZHUANG CHENG-QUN, WANG XUN.THE THERMAL DESORPTION SPECTRA STUDY OF HYDROGEN CHEMISORPTION ON Si(100) CLEAN SURFACE. Acta Physica Sinica, 1984, 33(6): 747-754.doi:10.7498/aps.33.747

Catalog

Vol. 68, Issue 21 - 2019-11-05

Metrics

Abstract views:10503
PDF Downloads:205
Cited By:0

Search

Article