Xiao, Yi (2022)
Theoretical Screening of 2D Materials as High-Efficiency Catalysts for Energy Conversion and Storage Applications.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00022564
Dissertation, Erstveröffentlichung, Verlagsversion

Xiao, Yi ; Shen, Chen ; Hadaeghi, Niloofar (2021)
Quantum Mechanical Screening of 2D MBenes for the Electroreduction of CO2 to C1 Hydrocarbon Fuels.
In: The Journal of Physical Chemistry Letters, 12 (27)
doi: 10.1021/acs.jpclett.1c01499
Artikel, Bibliographie

Xiao, Yi ; Shen, Chen ; Long, Teng (2021)
Theoretical Establishment and Screening of an Efficient Catalyst for N2 Electroreduction on Two-Dimensional Transition-Metal Borides (MBenes).
In: Chemistry of Materials, 33 (11)
doi: 10.1021/acs.chemmater.1c00424
Artikel, Bibliographie

Xiao, Yi ; Shen, Chen (2021)
Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach.
In: Small, 17 (24)
doi: 10.1002/smll.202100776
Artikel, Bibliographie

Xiao, Yi ; Chen, Dazhu ; Chen, Rui (2021)
Mechanistic study of efficient producing CO2 electroreduction via 2D metal-organic frameworks M3(2,3,6,7,10,11-hexaiminotriphenylene)2 surface.
In: Electrochimica Acta, 378
doi: 10.1016/j.electacta.2021.138028
Artikel, Bibliographie

Xiao, Yi ; Shen, Chen (2021)
Predicted Electrocatalyst Properties on Metal Insulator MoTe2 for Hydrogen Evolution Reaction and Oxygen Reduction Reaction Application in Fuel Cells.
In: Energy & Fuels, 35 (9)
doi: 10.1021/acs.energyfuels.1c00814
Artikel, Bibliographie

Mwankemwa, Nsajigwa ; Chen, Shanjun ; Gao, Shufang ; Xiao, Yi ; Zhang, Weibin ; Zhu, Desheng (2021)
First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure.
In: Journal of Physics and Chemistry of Solids, 154
doi: 10.1016/j.jpcs.2021.110049
Artikel, Bibliographie

Xiao, Yi ; Tang, Li ; Zhang, Weibin ; Shen, Chen (2021)
Theoretical insights into the selective and activity of CuAu catalyst for O2 and CO2 electroreduction.
In: Computational Materials Science, 192
doi: 10.1016/j.commatsci.2021.110402
Artikel, Bibliographie

Chen, R. ; Chen, D. ; Xiao, Yi (2021)
Theoretical scanning of bimetallic alloy for designing efficient N2 electroreduction catalyst.
In: Materials Today Energy, 20
doi: 10.1016/j.mtener.2021.100684
Artikel, Bibliographie

Liu, Li ; Xiao, Yi (2021)
Theoretical exploration electrocatalytic active of spinel M2CoO4 (M = Co, Fe and Ni) as efficient catalyst for water splitting.
In: Computational Materials Science, 187
doi: 10.1016/j.commatsci.2020.110082
Artikel, Bibliographie

Wang, Jianrong ; Zhang, Weibin ; Wu, Qingfeng ; Gao, Shufang ; Jin, Yuanyuan ; Xiao, Yi ; Chen, Yan (2021)
The electronic and optical properties of Au decorated(1 01¯4) dolomite surface : A first principles calculations.
In: Results in Physics, 21
doi: 10.1016/j.rinp.2021.103827
Artikel, Bibliographie

Xiao, Yi ; Zhang, Weibin (2020)
Adsorption mechanisms of Mo2CrC2 MXenes as potential anode materials for metal-ion batteries: A first-principles investigation.
In: Applied Surface Science, 513
doi: 10.1016/j.apsusc.2020.145883
Artikel, Bibliographie

Xiao, Yi ; Zhang, Weibin (2020)
High-Throughput Calculation Investigations on the Electrocatalytic Activity of Codoped Single Metal–Nitrogen Embedded in Graphene for ORR Mechanism.
In: Electrocatalysis, 11 (4)
doi: 10.1007/s12678-020-00598-8
Artikel, Bibliographie

Xiao, Yi ; Tang, Li (2020)
High-Throughput Approach Exploitation: Two-Dimensional Double-Metal Sulfide (M2S2) of Efficient Electrocatalysts for Oxygen Reduction Reaction in Fuel Cells.
In: Energy & Fuels, 34 (4)
doi: 10.1021/acs.energyfuels.0c00297
Artikel, Bibliographie

Xiao, Yi ; Zhang, Weibin (2020)
High throughput screening of M3C2 MXenes for efficient CO2 reduction conversion into hydrocarbon fuels.
In: Nanoscale, 12 (14)
doi: 10.1039/C9NR10598K
Artikel, Bibliographie

Xiong, Wei ; Zhang, Jianqiao ; Xiao, Yi ; Zhu, Youhuan ; Wang, Zhenyu ; Lu, Zhouguang (2020)
Oxygen-rich nanoflake-interlaced carbon microspheres for potassium-ion battery anodes.
In: Chemical Communications, 56 (23)
doi: 10.1039/D0CC00357C
Artikel, Bibliographie

Zhang, Weibin ; Xiao, Yi (2020)
Mechanism of Electrocatalytically Active Precious Metal (Ni, Pd, Pt, and Ru) Complexes in the Graphene Basal Plane for ORR Applications in Novel Fuel Cells.
In: Energy & Fuels, 34 (2)
doi: 10.1021/acs.energyfuels.9b04036
Artikel, Bibliographie

Xiao, Yi ; Zhang, Weibin (2020)
DFT analysis elementary reaction steps of catalytic activity for ORR on metal-, nitrogen- co-doped graphite embedded structure.
In: SN Applied Sciences, 2
doi: 10.1007/s42452-020-2009-8
Artikel, Bibliographie

Xiao, Yi ; Wang, Jianrong ; Wang, Yi ; Zhang, Weibin (2019)
A new promising catalytic activity on blue phosphorene nitrogen-doped nanosheets for the ORR as cathode in nonaqueous Li–air batteries.
In: Applied Surface Science, 488
doi: 10.1016/j.apsusc.2019.05.280
Artikel, Bibliographie

Zhang, Xinxin ; Song, Yi ; Zhang, Fuchun ; Fan, Qiang ; Jin, Hong ; Chen, Shanjun ; Jin, Yuanyuan ; Gao, Shufang ; Xiao, Yi ; Mwankemwa, Nsajigwa ; Jiang, Long ; Zhang, Weibin (2019)
The electronic properties of hydrogenated Janus MoSSe monolayer: a first principles investigation.
In: Materials Research Express, 6 (10)
doi: 10.1088/2053-1591/ab3ac8
Artikel, Bibliographie

Xiao, Yi ; Ding, Yingchun ; Cheng, Hua ; Lu, Zhouguang (2019)
The potential application of 2D Ti2CT2 (T = C, O and S) monolayer MXenes as anodes for Na-ion batteries: A theoretical study.
In: Computational Materials Science, 163
doi: 10.1016/J.COMMATSCI.2019.03.039
Artikel, Bibliographie