First principles calculation on cohesion properties of PdCu-Mo2C interfaces

被引：4

作者：

Liu, Liucheng ^{[1
]}

Yu, Yi ^{[1
]}

Kuang, Fangguang ^{[1
]}

Zhou, Shengfeng ^{[2
,3
]}

Gong, Haoran ^{[4
]}

机构：

[1] Gannan Normal Univ, Coll Phys & Elect Informat, Ganzhou 341000, Jiangxi, Peoples R China

[2] Jinan Univ, Inst Adv Wear & Corros Resistance & Funct Mat, Guangzhou 510632, Peoples R China

[3] Foshan Univ, Sch Mat Sci & Energy Engn, Foshan 528000, Guangdong, Peoples R China

[4] Cent South Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

来源：

SURFACE SCIENCE | 2022年 / 716卷

基金：

中国国家自然科学基金;

关键词：

PdCu-Mo2C interface; Energy of formation; Strain energy; Cohesion properties; First-principle calculations; TOTAL-ENERGY CALCULATIONS; HYDROGEN PERMEATION; H-2; TRANSPORT; 1ST-PRINCIPLES CALCULATIONS; MEMBRANES; MO2C; ADSORPTION; SULFUR; PHASE; FLUX;

D O I：

10.1016/j.susc.2021.121962

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The various PdCu-Mo2C interfaces are used to find out the interface stability and interface strength by means of first-principle calculations. It is revealed that the interface orientation plays an important role in interface strength of PdCu-Mo2C interfaces, i.e., the Mo2C(001)/PdCu(110) interface possesses higher interface strength with higher work of separation than the corresponding Mo2C(100)/PdCu(110) and Mo2C(010)/PdCu(112) interfaces. Calculations also reveal that the formation of PdCu(110)-Mo2C(001), PdCu(110)-Mo2C(100), and PdCu (112)-Mo2C(010) interfaces based on PdCu substrate is more effective and could be thermodynamically stable, suggesting the three interfaces could be formed in the actual samples. Furthermore, the electronic structure would give a further understanding of the cohesion properties of various PdCu-Mo2C interfaces.

引用

页数：5

共 39 条

[21] Solubility, diffusivity, and permeability of hydrogen at PdCu phases [J].

Liu, L. C. ;

Wang, J. W. ;

He, Y. H. ;

Gong, H. R. .

JOURNAL OF MEMBRANE SCIENCE, 2017, 542 :24-30

[22] Molybdenum carbide catalysed hydrogen production from formic acid - A density functional theory study [J].

Luo, Qiquan ;

Wang, Tao ;

Walther, Guido ;

Beller, Matthias ;

Jiao, Haijun .

JOURNAL OF POWER SOURCES, 2014, 246 :548-555

[23] HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS [J].

METHFESSEL, M ;

PAXTON, AT .

PHYSICAL REVIEW B, 1989, 40 (06) :3616-3621

[24] Effect of hydrogen-sulfide on the hydrogen permeance of palladium-copper alloys at elevated temperatures [J].

Morreale, BD ;

Ciocco, MV ;

Howard, BH ;

Killmeyer, RP ;

Cugini, A ;

Enick, RM .

JOURNAL OF MEMBRANE SCIENCE, 2004, 241 (02) :219-224

[25] Characterization of Mo/Mo2C interface in MoSiBTiC alloy [J].

Nakamura, Junya ;

Kanekon, Daiki ;

Yoshimi, Kyosuke .

MATERIALS LETTERS, 2016, 180 :340-343

[26] Inhibition of hydrogen transport through Pd and Pd47Cu53 membranes by H2S at 350°C [J].

O'Brien, Casey P. ;

Howard, Bret H. ;

Miller, James B. ;

Morreale, Bryan D. ;

Gellman, Andrew J. .

JOURNAL OF MEMBRANE SCIENCE, 2010, 349 (1-2) :380-384

[27]

Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865

[28] First-principles based modeling of hydrogen permeation through Pd-Cu alloys [J].

Qin, Lin ;

Jiang, Chao .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2012, 37 (17) :12760-12764

[29] Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes [J].

Semidey-Flecha, Lymarie ;

Sholl, David S. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (14)

[30] Structure Prototype Outperforming MXenes in Stability and Performance in Metal-Ion Batteries: A High Throughput Study [J].

Sun, Minglei ;

Schwingenschlogl, Udo .

ADVANCED ENERGY MATERIALS, 2021, 11 (14)

← 1 2 3 4 →