Nitrogen (N)-doped carbon and its non-noble metal composite replacing platinum-based oxygen reduction reaction (ORR) electrocatalysts still have some fundamental problems that remain.

Polyacrylonitrile

Noble metal

Carbon fibers

10.1039/c4cp05667a

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Piezo-photocatalysis synergy in γ-GeSe for highly efficient oxygen evolution reaction

Journal of Applied Physics (2024)

Tianqi Zhang Long Zhou Guo‐Bo Chen Songrui Wei Rong Sun

Solar-driven semiconductor photocatalysts are highly appealing in applications of environmental remediation and energy conversion. However, photocatalytic reactions, particularly oxygen evolution reaction (OER), are often constrained by the swift recombination of electron–hole pairs, thereby resulting in low reaction efficiency. Although it is effective to separate charge carriers by constructing heterojunctions to form built-in electric field, the lattice mismatch and inefficient interlayer charge transfer of heterojunctions in the photocatalysts limit their further development. Here, we propose a new strategy by constructing an internal electric field for OER through an individual piezoelectric two-dimensional material. The results indicate that the piezoelectric effect regulates the electronic structure, reduces bandgap, improves light absorption efficiency, and that the displacement of positive and negative charge centers is the key factor in the enhanced OER. This research indicates the feasibility of combining piezoelectric properties of two-dimensional materials with OER (1.19 eV), providing new insights and guidance for applying the piezoelectric effect in the OER and opening up a way to promote efficient separation of charge carriers.

Oxygen evolution

10.1063/5.0217893

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Host-guest interactions accompanying the cationic nitrogen heterocyclic guests encapsulation within pillar[5]arene: A theoretical research

Journal of Molecular Structure (2019)

Fengcai Li Guanglong Zhang Shuwei Xia Liang Yu

Cationic polymerization

Pillar

10.1016/j.molstruc.2019.07.109

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Theoretical Understanding of Potential-Dependent Electrocatalytic CO₂RR and Competition with HER upon Cobalt Single Atom Supported by Phthalocyanine Monolayer

The Journal of Physical Chemistry C (2023)

Tao Wang Long Zhou Shuwei Xia Liang Yu

Cobalt-doped phthalocyanine monolayer (Co-Pc) catalyst has shown promising performance in electrochemical CO2 reduction experimentally. However, most theoretic investigations based on computational hydrogen electrode (CHE) model inaccurately predict catalytic behaviors and exhibit contradictive mechanistic pathways. In this work, grand canonical density functional theory (GC-DFT) combined CANDLE continuum solvation model was used to more precisely simulate CO2RR upon Co-Pc. The calculation results reasonably explained the activation of CO2 and HER (hydrogen evolution reaction) competition and also predicted potential determined step and onset potential, which all are excellently consistent with experimental values. The potential-dependent competition among physical and chemical adsorption of CO2 and H formation and the reason for high CO2RR selectivity at a specific potential range were well explained: the charge of the reaction intermediate is the key to potential-dependent behaviors; larger electron transfer in H adsorption than CO2 adsorption is the primary reason for HER suppression of CO2RR at high potential. This is a general phenomenon seen in various heterogeneous catalysts, hindering practical electrochemical CO2RR.

Reversible hydrogen electrode

10.1021/acs.jpcc.2c08319

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Citations (11)