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Articles by Zan Lian
Stability and lifetime of diffusion-trapped oxygen in oxide-derived copper CO2 reduction electrocatalysts - Nature Catalysis
Abstract Oxide-derived Cu has an excellent ability to promote C–C coupling in the electrochemical carbon dioxide reduction reaction. However, these materials largely rearrange under reaction conditions; therefore, the nature of the active site remains controversial. Here we study the reduction process of oxide-derived Cu via large-scale molecular dynamics with a precise neural network potential trained on first-principles data and introducing experimental conditions.
Complementary probes for the electrochemical interface - Nature Reviews Chemistry
Abstract The functions of electrochemical energy conversion and storage devices rely on the dynamic junction between a solid and a fluid: the electrochemical interface (EI). Many experimental techniques have been developed to probe the EI, but they provide only a partial picture. Building a full mechanistic understanding requires combining multiple probes, either successively or simultaneously. However, such combinations lead to important technical and theoretical challenges.
Phosphorus-doped Onion-Like Carbon for CO2 Electrochemical Reduction: the Decisive Role of Bonding Configuration of Phosphorus
The doping of heteroatoms, such as nitrogen and boron, is crucial for the metal-free carbon cathode catalysts in CO2 electrochemical reduction reaction (CERR). In this report, for the first time the phosphorus is introduced to fabricate carbon catalysts and it is found that the bonding configuration of phosphorus has key effect on the performance of CERR.
CO2 Electoreduction Reaction on Heteroatom-doped Carbon Cathode Materials
CO2 electrochemical reduction reaction (CERR) is a potential CO2 conversion method since it reduces CO2 to useful fuels and chemicals with feasible and clean harnessing of electrons. The property of the cathode material in CERR is the determining factor to control the activity, selectivity and stability of the reaction.
The Tunable Effect of Nitrogen and Boron Dopants on Single Walled Carbon Nanotube Support on the Catalytic Properties of Single Gold Atom Catalyst: A First Principles Study of CO Oxidation - Journal of Materials Chemistry A (RSC Publishing)
The mechanism of CO oxidation by O2 on single Au atom supported on the pristine and nitrogen or boron doped (5,5) and (8,0) single-walled carbon nanotubes (SWCNT) have been systematically investigated theoretically using density functional theory. Fundamental aspects such as the optimized geometry, adsorption energy and charge transfer are elucidated to analyze the adsorption properties of CO, O2.
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