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Yiran Wang , Riming Hu , Yongcheng Li , Fuhe Wang , Jiaxiang Shang and Jianglan Shui， High-throughput screening of carbon-supported single metal atom catalysts for oxygen reduction reaction，Nano Research 15 (2022) 1054-1060.
Yiran Wang and Jiaxiang Shang，Reconstructing the Linear Relations by Designing Bi-Atom Sites on NbS2 for the Ef?cient Nitrogen Reduction Reaction，Journal of The Electrochemical Society 169（2022）076506
Riming Hu, Yanan Yu, Yongcheng Li , Yiran Wang , Jiaxiang Shang , Xuchuan Jiang，Enhancing carbon dioxide reduction electrocatalysis by tuning metal-support interactions: a ?rst principles study, Green Chemical Engineering , https://doi.org/10.1016/j.gce.2022.08.003
Yongcheng Li, Riming Hu, Zhibin Chen, Xin Wan, Jia-Xiang Shang, Fu-He Wang, and Jianglan Shui, Effect of Zn atom in Fe-N-C catalysts for electro-catalytic reactions: Theoretical considerations, Nanno Research 2021, 14(3): 611–619
Riming Hu, Yongcheng Li, Qingwen Zeng, Jiaxiang Shang , Role of active sites in N-coordinated Fe-Co dual-metal doped graphene for oxygen reduction and evolution reactions: A theoretical insight, Applied Surface science 525(2020) 146588.
Riming Hu, Yongcheng Li, Qingwen Zeng, Fuhe Wang, and Jiaxiang Shang, Bimetallic Pairs Supported on Graphene as Efficient Electrocatalysts for Nitrogen Fixation: Search for the Optimal Coordination Atoms, ChemSusChem, 13 (2020)3636 – 3644.
Riming Hu, Yongcheng Li, Fuhe Wang and Jiaxiang Shang, Rational prediction of multifunctional bilayer single atom catalysts for the hydrogen evolution, oxygen evolution and oxygen reduction reactions, Nanoscale, 12 (2020) 20413–20424.
Riming Hu, Jiaxiang Shang, Quantum capacitance of transition metal and nitrogen co-doped graphenes as supercapacitors electrodes: A DFT study, Applied Surface Science 496 (2019) 143659.
Yongcheng Li, Xiaofang Liu, Lirong Zheng, Jiaxiang Shang, Xin Wan, Riming Hu, Xu Guo, Song Hong and Jianglan Shui, Preparation of Fe–N–C catalysts with FeNx (x= 1, 3, 4) active sites and comparison of their activities for the oxygen reduction reaction and performances in proton exchange membrane fuel cells, J. Mater. Chem. A 7 (2019) 26147–26153.
Qing-Wen Zeng, Ri-Ming Hu, Zhi-BinChen and Jia-Xiang Shang, Single-atom Fe and N co-doped graphene for lithium-sulfur batteries: a density functional theory study, Mater. Res. Express 6 (2019) 095620.
Yongcheng Li, Riming Hu, Xin Wan, Jia-Xiang Shang, Fu-He Wang, and Jianglan Shui, Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions, Adv. Theory Simul. 2020, 2000054.
Zhibin Chen, Jiaxiang Shang , Yue Chen, Shear deformation behavior of the austenitic Σ3{1 1 2} twin boundary in NiTi shape memory alloy: An atomistic study, Applied Surface Science 509 (2020) 145318
Ya-Xin Feng, Jia-Xiang Shang, Sheng-Jian Qin, Tensile response of (110) twist grain boundaries in tungsten: A molecular dynamics study, Computational Materials Science 159 (2019) 265–272
Zhibin Chen, Shengjian Qin , Jiaxiang Shang , Fuhe Wang, Yue Chen, Size e?ects of NiTi nanoparticle on thermally induced martensitic phase transformation, Intermetallics 94 (2018) 47–54
Sheng-Jian Qin, Jia-Xiang Shang, Fu-He Wang, Yue Chen, Symmetrical tilt grain boundary engineering of NiTi shape memory alloy: An atomistic insight, Materials and Design 137 (2018) 361–370
Rui Ding, Jia-Xiang Shang, Fu-He Wang, Yue Chen, Electrochemical Pourbaix diagrams of Ni-Ti alloys from ?rst-principles calculations and experimental aqueous states, Computational Materials Science 143 (2018) 431–438
Jia-Lu Wan, Zhi-Bin Chen, Sheng-Jian Qin, Jia-Xiang Shang, E?ect of hydrostatic pressure on thermally induced phase transformation in NiTi alloy: A molecular dynamics study, Computational Materials Science 153 (2018) 119–125
Ya-Xin Feng, Jia-Xiang Shang, Sheng-Jian Qin, Guang-Hong Lu and Yue Chen, Twin and dislocation mechanisms in tensile W single crystal with temperature change: a molecular dynamics study, Phys. Chem. Chem. Phys., 20 (2018) 17727--17738
Ya-Xin Feng, Jia-Xiang Shang, Guang-Hong Lu, Migration and nucleation of helium atoms at (110) twist grain boundaries in tungsten, Journal of Nuclear Materials 487 (2017) 200-209
Guo-Fei Ma, Sheng-Jian Qin, Jia-Xiang Shang, Fu-He Wang, Yue Chen, Atomistic study on the phase transformation in NiTi under thermal cycling, Journal of Alloys and Compounds 705 (2017) 218-225
Sheng-Jian Qin, Jia-Xiang Shang, Fu-He Wang, Yue Chen, The role of strain glass state in the shape memory alloy Ni50+xTi50?x: Insight from an atomistic study, Materials and Design 120 (2017) 238–254
Yong-Cheng Li, Fu-He Wang, Jia-Xiang Shang, Ab initio study of oxygen adsorption on the NiTi(1 1 0) surface and the surface phase diagram, Corrosion Science 106 (2016) 137–146
Xu Wang, Jia-Xiang Shang, Fu-He Wang, Yue Chen, Origin of the strain glass transition in Ti50(Ni50xDx) alloys, Journal of Alloys and Compounds 678 (2016) 325-328
Zeng-Hui Liu, Ya-Xin Feng, Jia-Xiang Shang, Characterizing twist grain boundaries in BCC Nb by molecular simulation: Structure and shear deformation, Applied Surface Science 370 (2016) 19–24
Sheng-Jian Qin, Jia-Xiang Shang, Xu Wang, Fu-He Wang, Effects of B2/B19 phase boundary on thermally induced phase transition in NiTi: An atomistic study, Applied Surface Science 353 (2015) 1052–1060
Ya-Xin Feng, Jia-Xiang Shang, Zeng-Hui Liu, Guang-Hong Lu, The energy and structure of (1 1 0) twist grain boundary in tungsten, Applied Surface Science 357 (2015) 262–267
Rui Liu , Jia-Xiang Shang , Fu-He Wang, Electronic, magnetic and optical properties ofβ-Ti3O5 and λ-Ti3O5: A density functional study, Computational Materials Science 81 (2014) 158–162
Bo-Wen Huang, Jia-Xiang Shang, Zeng-Hui Liu, Yue Chen, Atomic simulation of bcc niobium grain boundary under shear deformation，Acta Materialia 77 (2014) 258–268
Rui Liu and Jia-Xiang Shang, First-principles study of thermal properties and phase transition between β-Ti3O5 and λ-Ti3O5, Modelling Simul. Mater. Sci. Eng. 20 (2012) 035020 (9pp)
Xu Wang, Jia-Xiang Shang, Fu-He Wang, Cheng-Bao Jiang and Hui-Bin Xu, Origin of unusual properties in the ferromagnetic Heusler alloy Ni–Mn–Sn: A first-principles investigation, Scripta Materialia 89 (2014) 33–36
Lu Wang, Jia-Xiang Shang, Fu-He Wang, Yue Chen, and Yue Zhang, Oxygen adsorptions on the γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study, Acta Materialia 61(2013)1726-1738.
Shi-Yu Liu, Jia-Xiang Shang, Fu-He Wang, Shiyang Liu, Yue Zhang et al. Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces. The Journal of Chemical Physics 138, 014708 (2013)
Qing-Gao Wang and Jia-Xiang Shang, Zongxian Yang, First-Principles Study on the Initial Oxidization of Nb(100) Surface, The Journal of Physical Chemeistry C116 (2012)23371
Chen Yue, A. N. Kolmogorov, D. G. Pettifor, Jia-Xiang Shang and Yue Zhang, Theoretical analysis of structural stability of TM5Si3 transition metal silicides, Phys. Rev. B 82 (2010) 184104
Chen Yue, T. Hammerschmidt, D. G. Pettifor, Jia-Xiang Shang and Yue Zhang, Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures, Acta Materialia 57(2009) 2657
Shi-Yu Liu, Jia-Xiang Shang, Fu-He Wang and Yue Zhang, Ab initio study of surface self-segregation effect on the adsorption of oxygen on the γ-TiAl(111) surface, Phys. Rev. B79 (2009) 075419
Shi-Yu Liu, Jia-Xiang Shang, Fu-He Wang, Shi-Yang Liu, Yue Zhang and Hui-Bin Xu, Ab initio atomistic thermodynamics study on the selective oxidation mechanism of intermetallic compounds surfaces, Phys. Rev. B80 (2009).
Yue Chen, Jia-Xiang Shang and Yue Zhang, Bonding characteristics and site occupancies of alloying elements in different Nb5Si3 phases from first-principles, Phys. Rev. B 76 (2007) 184204.
Jie Chen, Yan Li, Jia-Xiang Shang and Huibin Xu, First-principles calculations on martensitic transformation and phase stability of Ni-Mn-Ga high temperature shape memory alloy, Applied Physics Letters 89 (2006) 231921.
Zhiyong Qiu, Jiaxiang Shang, Xianfang Bi, Shengkai Gong and Huibin Xu, Study of electronic structure in Co/Al2O3/Co heterojunctions from first-principles, Acta Materalia 52 (2004) 537-537.
Jia-Xiang Shang, Chong-Yu Wang, First-principles investigation of brittle cleavage fracture of Fe grain boundaries, Phys. Rev. B 66,184105(2002).
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