Xiangyu Guo

发表

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Shiping Huang, Zhongfang Chen, Shengli Zhang, 2020, Advanced Functional Materials.

Structural, magnetic and electronic properties of CunNi55−n (n = 0–55) nanoparticles: Combination artificial bee colony algorithm with DFT

Yan Sun, Shiping Huang, Xiangyu Guo, 2019, Computational and Theoretical Chemistry.

Single-atom transition metals supported on defective graphene for electrochemical reduction of acetonitrile to ethylamine

Wenkai Chen, Xia Bian, Xiangyu Guo, 2022, Applied Surface Science.

Enhanced selective adsorption ability of Cu2O nanoparticles for anionic dye by sulfur incorporation

Weixia Tu, Junwen Wang, T. Song, 2020, SN Applied Sciences.

Inhibiting in situ phase transition in Ruddlesden-Popper perovskite via tailoring bond hybridization and its application in oxygen permeation

J. Fransaer, Shaomin Liu, N. Han, 2021 .

Analysis and assessment of the structural, electronic properties of (ZrH2)n (n = 5–24) clusters: Density function theory calculations

Ning Wang, Shiping Huang, Xiangyu Guo, 2020 .

Tackling the Activity and Selectivity Challenges of Electrocatalysts towards Nitrogen Reduction Reaction via Atomically Dispersed Bi-Atom Catalysts.

Shiping Huang, Zhongfang Chen, S. Zhang, 2020, Journal of the American Chemical Society.

Coordination tailoring towards efficient single-atom catalysts for N2 fixation: A case study of iron-nitrogen-carbon (Fe@N-C) systems

Shiping Huang, Zhongfang Chen, Shengli Zhang, 2020, Catalysis Today.

Effects of the coordination number on H2O dissociation reaction on the surface of Zr5nO10n (n=4–9) nanoparticles: A DFT approach

Ning Wang, Shiping Huang, Xiangyu Guo, 2019, International Journal of Hydrogen Energy.

Probing the Geometric and Electronic Effects of Aluminum–Magnesium Clusters on Reactivity Toward Oxygen

Ning Wang, Shiping Huang, Xiangyu Guo, 2020, Journal of Cluster Science.

Simultaneously Achieving High Activity and Selectivity toward Two-Electron O2 Electroreduction: The Power of Single-Atom Catalysts

Shiping Huang, Shiping Huang, Zhongfang Chen, 2019, ACS Catalysis.

Transition metal atoms (Fe, Co, Ni, Cu, Zn) doped RuIr surface for the hydrogen evolution reaction: A first-principles study

Shiping Huang, Xiangyu Guo, M. Ren, 2021, Applied Surface Science.

Two-dimensional transition metal diborides: promising Dirac electrocatalysts with large reaction regions toward efficient N2 fixation

Shiping Huang, Shengli Zhang, Kan Zhang, 2019, Journal of Materials Chemistry A.

Bandgap engineering in MnPS3 and ZnPS3 for photocatalytic water splitting: A first-principles study

Shiping Huang, Xiangyu Guo, Lihong Zhang, 2021, International Journal of Hydrogen Energy.

Unveiling structural, electronic properties and chemical bonding of (VH2)n (n=10-30) nanoclusters: DFT investigation.

Shiping Huang, Na Lv, I. Soomro, 2021, Journal of molecular graphics & modelling.

Coordination-tuned Fe single-atom catalyst for efficient CO2 electroreduction: the power of B atom

Shiping Huang, Xiangyu Guo, M. Ren, 2022, Chemical Engineering Journal.

Building Up “Genome” of Bi-atom Catalysts toward the Efficient HER/OER/ORR

Shiping Huang, Xiangyu Guo, Lihong Zhang, 2022, Journal of Materials Chemistry A.

Tuning nitrogen reduction reaction activity via controllable Fe magnetic moment: A computational study of single Fe atom supported on defective graphene

Shiping Huang, Xiangyu Guo, 2018, Electrochimica Acta.

Tailoring 2-electron oxygen reduction reaction selectivity on h-BN-based single-atom catalysts from superoxide dismutase: A DFT investigation

Zhongfang Chen, Yongfan Zhang, Xia Bian, 2022, Applied Surface Science.

Identification of single-atom-anchored g-CN as pH universal photo- and electro- catalysts for hydrogen evolution

Shiping Huang, Shengli Zhang, Xiangyu Guo, 2021, Applied Materials Today.

Realization of multifunction in perovskite-based van der Waals heterostructure by interface engineering strategy: the case of CsPbBr3/Janus MoSSe

Min Xie, Xuemin Hu, Xiangyu Guo, 2023, Applied Surface Science.

Single Ru atom supported on defective graphene for water splitting: DFT and microkinetic investigation

Shiping Huang, Xiangyu Guo, Shangguo Liu, 2018 .

Theoretical insight on the structural and electronic properties of (PdH)N (N = 10–35) clusters

Shiping Huang, Xiangyu Guo, Lihong Zhang, 2021, Theoretical Chemistry Accounts.

Design of Graphdiyne and Holey Graphyne‐Based Single Atom Catalysts for CO2 Reduction With Interpretable Machine Learning

Shiping Huang, Xiangyu Guo, Shengli Zhang, 2023, Advanced Functional Materials.

Promotion Effect of Pt-Substituted Rh55 Cluster Toward NO Adsorption and Dissociation: A First-Principles Study

Ning Wang, Shiping Huang, Xiangyu Guo, 2020, Journal of Cluster Science.