Energy Environ Sci: Efficient and Robust CIGS Photocathodes for Solar Water Splitting

Chalcopyrite thin film absorbers such as Cu(In,Ga)Se2 (CIGS) exhibit excellent solar energy conversion efficiency, particularly when coupled with CdS to form an excellent p-n junction. An increasing number of investigations have focused on adopting protective layers and cocatalysts for chalcopyrite/CdS to improve its stability and surface reaction kinetics. However, satisfactory performance has yet not been […]

Chem Sci: Identification of Pt-based Catalysts for Propane Dehydrogenation via a Probability Analysis

The intrinsic errors due to functionals are always a concern on the reliability of the predicted catalytic performance by density functional theory. This paper describes a probability-based computational screening study, which has successfully identified an optimal bimetallic alloy (Pt3In) for propane dehydrogenation reaction (PDH). Considering DFT uncertainty, Pt3In was found to get an activity comparable […]

Angew Chem: Hydroxyl‐mediated Non‐oxidative Propane Dehydrogenation over VOx/Al2O3 Catalysts with Promoted Stability

Supported vanadium oxides are one of the most promising alternative catalysts for propane dehydrogenation (PDH) and massive efforts have been made to improve its catalytic performance. However, unlike Pt‐based catalysts, the nature of the active site and surface structure of supported vanadium catalysts under reductive reaction condition still remain elusive. We show that the surface […]

JPCC: Coverage Effect on the Activity of the Acetylene Semihydrogenation over Pd–Sn Catalysts: A Density Functional Theory Study

The existence of acetylene impurities in ethylene feedstock is harmful to downstream polymerization reactions. The removal of acetylene can be achieved via semihydrogenation reaction, which is normally catalyzed by Pd-based catalysts. This paper describes the coverage effect on the activity of acetylene hydrogenation reactions over Pd and PdSn alloy surfaces. High-coverage models are presented to […]

Chem Sci: On the role of Ce in CO2 adsorption and activation over lanthanum species

La2O3 exhibits good performance for various catalytic applications, such as oxidative coupling of methane (OCM) and dry reforming of methane (DRM), during which coke formation may lead to the deactivation of catalysts. Typically, the reaction between CO2 adsorbed on La2O3 and coke is the rate-determining step of the coke elimination process. This paper describes the […]

Cover Story: Healing effect of ozone treatment for excessive surface oxygen vacancies

During photoelectrochemical water oxidation reaction process, excessive surface oxygen vacancies always trap the photogenerated holes and the surface recombination will be aggravated. We developed an ozone treatment method that could effectively heal surface oxygen vacancies and suppress the recombination of electron-hole pairs on the surface of two-dimensional WO3 nanoflakes. The ozone treatment method can oxidize […]

Zhiqi’s Paper is Selected as Cover Article on JACS

Zhiqi’s paper on “Synthesis of Platinum Nanotubes and Nanorings via Simultaneous Metal Alloying and Etching“ is selected as Cover Article by JACS. His paper on “Collapsed Polymer-directed Synthesis of Multicomponent Coaxial-like Nanostructures“ is also accepted by Nature Commun. Congrats!

Two Cover Stories by Xiaoxia

Xiaoxia’s paper on “Stable Aqueous Photoelectrochemical CO2 Reduction by Cu2O Dark Cathode with Improved Selectivity for Carbonaceous Products“ is selected as Cover Article and VIP Paper by Angew Chem. His paper on “CO2 Photo-reduction: Insights into CO2 Activation on Surfaces of Photocatalysts” is also accepted by Energy Environmental Science. Congrats!