First principles study of hydrogen adsorption and dissociation behavior on γ-U (100)/Mo surface

Li Jun-Wei; Jia Wei-Min; Lü Sha-Sha; Wei Ya-Xuan; Li Zheng-Cao; Wang Jin-Tao

doi:10.7498/aps.71.20220631

Abstract

Uranium (U) is one of the most natural radioactive elements widely used in the nuclear industry. In the civilian field, uranium is the most important nuclear fuel in nuclear reactors; militarily, uranium is an important raw material for nuclear weapons. In addition, uranium is also used for radiation shielding and ship ballast due to its high-density properties. Depending on the temperature, U has three kinds of allotrope phases: the orthogonal α phase at temperature below 940 K, the body-centered tetragonal (BCT) β phase at temperature ranging from 940 K to 1050 K, and the body-centered cubic (BCC) γ phase at temperature above 1050 K. Compared with the other two structures, the crystal structure of γ phase has good symmetry and excellent mechanical properties. However, γ-U is extremely unstable at low temperature. No matter what heat treatment method is adopted, γ-U will undergo phase transformation and become α phase. It is shown that adding certain alloying elements, such as Mo, Nb, Zr, Ti and Hf, into uranium can stabilize γ-U to room temperature and improve the mechanical properties of uranium greatly. As an important uranium alloy, γ-U by doping Mo atom has excellent mechanical properties, structural stability and thermal conductivity, and is an important nuclear reactor fuel.However, uranium has special physical and chemical properties due to its complex electronic structure and strong correlation of 5f electrons. Because of its special valence electron structure, it is highly susceptible to chemical and electrochemical reactions of environmental media. After the reaction between uranium and hydrogen, hydrogen embrittlement will occur, and even easily break into powder, which reduces the performance of uranium in service and brings hidden trouble to its storage. With the increase of service life, surface corrosion becomes more serious, and the safety and reliability of U alloys are seriously affected. The adsorption and dissociation of hydrogen on U alloy surface is the primary process of hydrogenation corrosion.Based on density functional theory, first-principles study of hydrogen adsorption and dissociation on γ-U(100) surface by Mo atoms coatings is carried out in this work. The model of γ-U(100) and Mo atoms coatings on γ-U(100) surface are established, and the structural parameters, adsorption energy, Bader charge, surface work function, and electron state density of H₂ at highly symmetrical adsorption sites are calculated. The results show that H₂ molecule occurs when physical dissociation adsorption takes place on γ-U(100) and U(100)/Mo surface. The electron state density shows that H₂ does not bond to the surface atoms and no new hybridization peak appears. However, in the hollow parallel adsorption configuration, H₂ is completely dissociated into two H atoms and occurs chemical adsorption and dissociation on γ-U(100) and U(100)/Mo surface. The H/1s orbital electrons are hybridized with the U/6p, U/6d, Mo/5s, Mo/4p, Mo/4d orbital electrons, and the H atom forms stable chemical bonds with the Mo atoms. Bader charge distribution results show that the change of chemical adsorption net charge of H₂ on U(100)/Mo is more than that of physical adsorption. Because the adsorption energy of H₂ in the most stable configuration (H_Mo-Hor) on U(100)/Mo is less than that of the most stable configuration (H_U-Hor) on γ-U(100), the adsorption of H₂ on U(100)/Mo is more stable than that of γ-U(100) surface.

Keywords:

Authors and contacts

1.
Key Lab of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
2.
Xi’an Research Institute of High-Technology, Xi’an 710025, China
3.
Key Laboratory of Beam Technology (MOE), College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

Corresponding author: Li Zheng-Cao, zcli@tsinghua.edu.cn ; Wang Jin-Tao, wangjintaolove@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11975135, 12005017) and the National Basic Research Program of China (Grant No. 2020YFB1901800).

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References

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Cited By

图 1 γ-U (100) 和U (100)/Mo优化后结构模型及表面3种吸附位俯视图

Figure 1. Structure model of γ-U (100) and U (100)/Mo slab before and after optimization and top view of three adsorption sites on the surface.

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图 2 H₂在γ-U (100) 表面吸附模型的俯视图和侧视图　(a) 顶位平行; (b) 顶位垂直; (c) 空位平行; (d) 空位垂直; (e) 桥位平行; (f) 桥位平行2; (g) 桥位垂直. H和U元素分别为红色和蓝色

Figure 2. Top and side views of absorption models of H₂ molecule on γ-U (100) surface: (a) Top parallel; (b) top vertical; (c) hollow parallel; (d) hollow vertical; (e) bridge parallel; (f) bridge parallel 2; (g) bridge vertical. Hydrogen and uranium elements are red and blue, respectively.

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图 3 H₂在U (100)/Mo表面吸附模型的俯视图和侧视图　(a) 顶位平行; (b) 顶位垂直; (c) 空位平行; (d) 空位垂直; (e) 桥位平行; (f) 桥位平行2; (g) 桥位垂直. H元素、U元素、Mo元素分别为红色、蓝色和绿色

Figure 3. Top and side views of absorption models of H₂ molecule on U (100)/Mo surface: (a) Top parallel; (b) top vertical; (c) hollow parallel; (d) hollow vertical; (e) bridge parallel; (f) bridge parallel 2; (g) bridge vertical. Hydrogen, uranium and molybdenum elements are red, blue and green, respectively.

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图 4 H₂在γ-U (100) 表面吸附优化后的俯视图和侧视图　(a) T_U-Hor; (b) T_U-Ver; (c) H_U-Hor; (d) H_U-Ver; (e) B_U-Hor; (f) B_U-Hor2; (g) B_U-Ver

Figure 4. Top and side views of the optimization structures for H₂ molecule absorption on γ-U (100) surface: (a) T_U-Hor; (b) T_U-Ver; (c) H_U-Hor; (d) H_U-Ver; (e) B_U-Hor; (f) B_U-Hor2; (g) B_U-Ver.

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图 5 H₂在U (100)/Mo表面吸附优化后的俯视图和侧视图　(a) T_Mo-Hor; (b) T_Mo-Ver; (c) H_Mo-Hor; (d) H_Mo-Ver; (e) B_Mo-Hor; (f) B_Mo-Hor2; (g) B_Mo-Ver

Figure 5. Top and side views of the optimization structures for H₂ molecule absorption on U (100)/Mo surface: (a) T_Mo-Hor; (b) T_Mo-Ver; (c) H_Mo-Hor; (d) H_Mo-Ver; (e) B_Mo-Hor; (f) B_Mo-Hor2; (g) B_Mo-Ver.

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图 6 静电势沿z轴距离的变化

Figure 6. The distribution of electrostatic potential along distance of z axis.

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图 7 (a) U (100)/Mo表面的总态密度; (b) H₂-U (100)/Mo吸附体系中最稳定吸附状态(H_Mo-Hor)总态密度; (c) U (100)/Mo表面的分态密度; (d) H₂-U (100)/Mo吸附体系中最稳定吸附状态(H_Mo-Hor)分态密度

Figure 7. (a) TDOS of the clean U (100)/Mo surface; (b) TDOS of the most stable configuration (H_Mo-Hor) for H₂-U (100)/Mo adsorption system; (c) PDOS of the clean U (100)/Mo surface; (d) PDOS of the most stable configuration (H_Mo-Hor) for H₂-U (100)/Mo adsorption system.

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图 8 (a) H_Mo-Hor吸附构型下, H₂-U(100)/Mo吸附体系下分态密度; (b) B_Mo-Hor吸附构型下, H₂-U(100)/Mo吸附体系下分态密度

Figure 8. (a) PDOS of the configuration (H_Mo-Hor) for H₂-U(100)/Mo adsorption system; (b) PDOS of the configuration (B_Mo-Hor) for H₂-U(100)/Mo adsorption system.

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图 9 (a) H_Mo-Hor吸附构型差分电荷密度 (等值面: 0.0015 e/Å³); (b) B_Mo-Hor吸附构型差分电荷密度(等值面: 4×10^–5 e/Å³), 黄色表示电荷密度增大, 蓝色表示电荷密度减小

Figure 9. (a) Isosurfaces of differential charge density for the H_Mo-Hor configuration (Isosurfaces level: 0.0015 e/Å³); (b) isosurfaces of differential charge density for the B_Mo-Hor configuration (Isosurfaces level: 4×10^–5 e/Å³), yellow means an increase in charge density and blue means a decrease in charge density.

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表 1 氢气吸附在γ-U(100) 表面的吸附能和几何结构参数

Table 1. Absorption energy and geometrical parameters of H₂ adsorption on the γ-U(100) surface.

Configuration	E_ads/eV	h_H1-Surf/Å	h_H2-Surf/Å	d_H1-U/Å	d_H2-U/Å	d_H1-H2/Å
T_U–Hor	–0.451	1.296	1.296	2.150	2.150	3.430
T_U–Ver	–0.020	3.636	4.389	3.636	4.389	0.753
H_U–Hor	–0.454	1.301	1.301	2.155	2.155	3.330
H_U–Ver	–0.028	3.358	4.112	4.143	4.775	0.755
B_U–Hor	–0.014	4.183	4.183	4.393	4.393	0.750
B_U–Hor2	0.030	1.767	1.767	2.498	2.498	0.829
B_U–Ver	–0.021	3.258	4.014	3.683	4.365	0.756

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表 2 氢气吸附在U(100)/Mo表面的吸附能和几何结构参数

Table 2. Absorption energy and geometrical parameters of H₂ adsorption on the U(100)/Mo surface.

Configuration	E_ads/eV	h_H1-Surf/Å	h_H2-Surf/Å	d_H1-U/Å	d_H2-U/Å	d_H1-Mo/Å	d_H2-Mo/Å	d_H1-H2/Å
T_Mo–Hor	–0.331	1.978	1.978	3.849	3.849	2.019	2.019	0.807
T_Mo–Ver	–0.026	2.635	3.390	3.390	3.390	2.635	2.635	0.755
H_Mo–Hor	–0.746	0.783	0.783	1.939	1.939	2.381	2.381	2.540
H_Mo–Ver	–0.029	3.756	3.003	4.962	4.209	4.472	3.861	0.753
B_Mo–Hor	–0.015	4.016	4.016	5.509	5.509	4.234	4.234	0.751
B_Mo–Hor2	0.118	1.599	1.599	3.095	3.095	2.381	2.381	0.819
B_Mo–Ver	–0.029	3.715	2.960	5.211	4.506	4.092	3.422	0.754

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表 3 H₂-U(100)/Mo体系的Bader电荷布局数, q_H1和q_H2为第一个和第二个氢原子的Bader电荷, q_total为两个氢原子上的总Bader电荷数, q_1st, q_2nd, q_3rd, q_4th和q_5th分别表示U(100)/Mo表面第1层到第5层的Bader电荷数

Table 3. Bader charge distribution number of H₂-U(100)/Mo system. q_H1 and q_H2 are the Bader charge number of the H1 and H2 atom, q_total is the total Bader charge number of the H1 and H2 atoms, q_1st, q_2nd, q_3rd, q_4th and q_5threpresent the total Bader charge number of first to fifth layers on the U(100)/Mo surface, respectively.

Configuration	q_H1/e	q_H2/e	q_total/e	q_{1 st}/e	q_{2 nd}/e	q_{3 rd}/e	q_{4 th}/e	q_{5 th}/e
Atom	0.0616	–0.0616	0	—	—	—	—	—
free surface	—	—	—	1.0016	–0.5646	–0.6812	0.7102	–0.5094
T_Mo-Hor	–0.0297	0.0883	0.0586	0.9551	–0.6080	–0.6148	0.6679	–0.5000
T_Mo-Ver	–0.0619	0.0812	0.0193	1.0149	–0.5955	–0.6572	0.6838	–0.5089
H_Mo-Hor	0.3806	0.3806	0.7612	0.4796	–0.8028	–0.6881	0.6848	–0.4759
H_Mo-Ver	–0.0362	0.0504	0.0142	0.9853	–0.5404	–0.7052	0.7109	–0.5094
B_Mo-Hor	–0.0665	0.0700	0.0035	1.0006	–0.5761	–0.6594	0.6830	–0.5085
B_Mo-Hor2	0.1220	0.0058	0.1278	0.9261	–0.6205	–0.6598	0.6697	–0.4848
B_Mo-Ver	0.0317	–0.0162	0.0155	1.0037	–0.5741	–0.6773	0.6963	–0.5087

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表 A1 γ-U (100) , U (100)/Mo表面弛豫度, Δd_ij表示第i层和第j层原子间的平均距离, d₀表示γ-U晶胞优化后的晶格常数

Table A1. The relative surface relaxation for the γ-U (100) and U (100)/Mo, Δd_ij represents the average distance between the i-th and j-th atomic layer of these surfaces. d₀ represents the lattice constant of γ-U unit cell after optimization.

Slap	γ-U(100)	文献[15]	U(100)/Mo
Δd₁₂/d₀	–25.041%	–26.4%	–29.875%
Δd₂₃/d₀	14.239%	15.6%	8.773%
Δd₃₄/d₀	–8.289%	—	4.246%

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表 A2 H₂分子在U(100)/Mo表面不同吸附点位表面功函数变化, ΔΦ为功函数的变化

Table A2. Surface work function changes of H₂ molecule at different adsorption sites on U(100)/Mo Surface, ΔΦ is the change of the work function.

Configuration	E_vacuum/eV	E_Fermi/eV	Φ/eV	ΔΦ/eV
Free surface	7.1244	3.0700	4.0544	—
T_Mo-Hor	6.9897	3.1306	3.8591	–0.1953
T_Mo-Ver	6.9469	3.0510	3.8959	–0.1585
H_Mo-Hor	7.1502	3.0213	4.1289	0.0745
H_Mo-Ver	7.0689	3.0241	4.0448	–0.0096
B_Mo-Hor	7.1045	3.1394	3.9651	–0.0893
B_Mo-Ver	7.0430	3.0314	4.0116	–0.0428

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[1]	伯格J J 著 (石琪译) 1983 铀合金物理冶金 (北京: 原子能出版社) 第76—79页 Burke J J (translated by Shi Q)1983 Physical Metallurgy of Uranium Alloys (Beijing: Atomic Energy Press) pp76–79 (in Chinese)
[2]	D. R. Lide, 2012 Handbook of Chemistry and Physics (Boca Raton: CRC) pp1–5
[3]	Koelling D D, Freeman A J 1973 Phys. Rev. B 7 4454 Google Scholar
[4]	David A Y, 1991 Phase Diagrams of the Elements (Berkeley: University of California Press) pp222–223
[5]	Neogy, S, Laik A, Saify M. T, Jha S. K, Srivastava D, Dey G. K 2017 Metall. Mater. Trans. A Phys. Metall. Mater. Sci. 6 2819 Google Scholar
[6]	Kim-Ngan N, Tkach I, Mašková S, Gonçalves A, Havela L 2013 J. Alloys Compd. 580 223 Google Scholar
[7]	Bajaj S, Landa A, Söderlind P, Turchi P E A, Arróyave R 2011 J. Nucl. Mater. 419 177 Google Scholar
[8]	Yoo C S, Akella J, Moriarty J A 1993 Phys. Rev. B 48 15529 Google Scholar
[9]	Shen Z Y, Kong Y, Du Y, Zhang S Y 2021 Calphad 72 102241 Google Scholar
[10]	Söderlind P, Eriksson O, Johansson B, Wills J, Boring A 1995 Nature 374 524 Google Scholar
[11]	Swissa W, Bloch J, Atzmony U, Mintz M H 1989 Surf. Sci. 214 323 Google Scholar
[12]	McLean W, Colmenares C A, Smith R L, Somorjai G A 1982 Phys. Rev. B 25 8 Google Scholar
[13]	Asada K, Ono K, Yamaguchi K, Yamamoto T, Maekawa A, Oe S, Yamawaki M 1995 J. Alloys Compd. 231 780 Google Scholar
[14]	Banos A, Harker N J, Scott T B 2018 Corros. Sci. 136 129 Google Scholar
[15]	Yang Y, Zhang P, Shi P, Wang X L 2011 J. Phys. Chem. C 115 23381 Google Scholar
[16]	Chattaraj D, Parida S C, Majumder C 2011 Physica B 406 4317 Google Scholar
[17]	Hasan, M Z, Hossain M M, Islam M S, Parvin F, Islam A K M A 2012 Comput. Mater. Sci. 63 256 Google Scholar
[18]	房彩红, 尚家香, 刘增辉 2012 物理学报 61 047101 Google Scholar Fang C H, Shang J X, Liu Z H 2012 Acta Phys. Sin. 61 047101 Google Scholar
[19]	Liu G D, Liu Z X, Ao B Y, Hu W Y, Deng H Q 2018 Comput. Mater. Sci. 144 85 Google Scholar
[20]	Cheng S, Li S, Liu J, Liu B, Zhang Z 2019 Nucl. Instrum. Meth. B 457 63 Google Scholar
[21]	Tian X F, Wang Yu, Li L S, Wu M D, Yu Y 2020 Comput. Mater. Sci. 179 109633 Google Scholar
[22]	Harris J, Andersson S 1985 Phys. Rev. Lett. 55 1583 Google Scholar
[23]	Bloch J, Mintz M H 1996 J. Alloys Compd. 241 224 Google Scholar
[24]	Bloch J, Mintz M H 1997 J. Alloys Compd. 253 529 Google Scholar
[25]	Bingert J F, Hanrahan R J, Field R D 2004 J. Alloys Compd. 362 138 Google Scholar
[26]	Greenbaum Y, Barlam D, Mintz M H, Shneck R Z 2008 J. Alloys Compd. 452 325 Google Scholar
[27]	Harker R M 2006 J. Alloys Compd. 426 106 Google Scholar
[28]	Teter D F, Hanrahan R J, Wetteland C J 2000 Uranium Hydride Initation Kinetics: Effect of Oxide Thickness (New Mexico: Los Alamos National Laboratory) pp1–8
[29]	Teter D F, Hanrahan R J, Wetteland C J 2001 Uranium Hydride Nucleation Kinetics: Effects of Oxide Thickness and Vacuum Outgassing (New Mexico: Los alamos national laboratory) pp1–15
[30]	Bazley S G, Petherbridge J R, Glascott J 2012 Solid State Ionics 211 1 Google Scholar
[31]	Kim K H, Park J M, Kim C K, Hofman G L, Meyer M K 2002 Nucl. Eng. Des. 211 229 Google Scholar
[32]	Park J M, Kim K H, Kim C K, Meyer M K, Hofman, G L, Strain R V 2001 Met. Mater. Int. 7 151 Google Scholar
[33]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 Google Scholar
[34]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 Google Scholar
[35]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
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