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Research Area
Our research focuses on the electrocatalytic hydrogen-energy conversion technologies, including fuel cells for hydrogen oxidation, water electrolysis for hydrogen generation, and selective transformation of small molecules into value-added chemicals accompanied by hydrogen generation. It is highly desired and of significant importance to achieve and illuminate the promotion of rate-limited reaction steps over metal-based heterogeneous electrocatalysts. Challenges and complexities derive from the well-controlled construction of anodic catalysts with ambiguous atomic/orbital structure-activity relationship for MEA applications in fuel cells, water electrolyzers, and flow cells. To this end, we are devoted to tackling these issues at atomic/orbital scale.
Research Directions

1. Orbital design of metal-based catalysts for HOR

Anion exchange membrane fuel cells are highly attractive as an efficient energy conversion device owing to the advantages of employing economic catalysts in alkaline electrolytes. However, the kinetics of the anodic hydrogen oxidation reaction (HOR) over catalysts becomes relatively sluggish in alkaline electrolytes in comparation with that in acid systems, due to the mismatched adsorption behaviors during HOR. To this end, we focus on the orbital design of metal-based catalysts with well-tuned adsorption behaviors for HOR. Recent papers are listed as follows:


1. Controlling the valence-electron arrangement of nickel active centers for efficient hydrogen oxidation electrocatalysis. Angew. Chem. Int. Ed. 2022, 61, e202206588.

2. Nitrogen-inserted nickel nanosheets with controlled orbital hybridization and strain fields for boosted hydrogen oxidation in alkaline electrolytes. Energy Environ. Sci. 2022, 15, 1234.

3. Atomic-level insight into reasonable design of metal-based catalysts for hydrogen oxidation in alkaline electrolytes. Energy Environ. Sci. 2021, 14, 2620.

4. Octahedral Pd@Pt1.8Ni core-shell nanocrystals with ultrathin PtNi alloy shells as active catalysts for oxygen reduction reaction. J. Am. Chem. Soc. 2015, 137, 2804.


2. Bond design of metal-based catalysts for OER

Transition metal-based electrocatalysts for practical oxygen evolution reaction (OER) usually undergo ambiguous and restricted reaction pathways with unsatisfied performance due to the uncontrolled bond coordination at metal active sites. Understanding and further regulating the bond coordination of metal active sites under catalytic OER condition is of significant importance to develop highly efficient and stable non-noble metal-based catalysts for practical water electrolysis. We focus on that issue and keep making progress. Recent papers are listed as follows: 


1. Engineering the electrical conductivity of lamellar silver-doped cobalt(II) selenide nanobelts for enhanced oxygen evolution. Angew. Chem. Int. Ed. 2017, 56, 328. 

2. Isolated Pd atom anchoring endows cobalt diselenides with regulated water-reduction kinetics for alkaline hydrogen evolution. Appl. Catal. B: Environ. 2021, 295, 120280.


3. Electrical and structural engineering of cobalt selenide nanosheets by Mn modulation for efficient oxygen evolution. Appl. Catal. B: Environ. 2018, 236, 569.

4. Phosphrous-modulated cobalt selenide enable engineered reconstruction of active layers for efficient oxygen evolution. J. Catal. 2018, 368, 155.


3. Atomic design of metal-based catalysts for value-added conversion of small molecules

Selective transformation of small molecules into value-added chemicals accompanied by hydrogen generation is highly desired but still limited. Currently we pay attention to fabricate high-performance electrocatalysts for such reactions, especially in electrolyzer devices. Some interesting findings will be presented in near future. 
Prof. Xu Zhao’s Group  |  Email: xuzhao@xjtu.edu.cn
School of Chemical Engineering and Technology, Xi’an Jiaotong University
No.28 Xianning West Road, Xi’an, Shaanxi 710049, P.R. China | Copyright © 2023 Xu Zhao Group