Xiaocheng Zhou

Revealing vacancy-dopant synergistic effects in MoS ₂ for enhanced HER via DFT calculations and machine learning.

Metal-intercalated VS₂ bilayers demonstrate enhanced ferromagnetic exchange interactions, enabling applications in advanced spintronic devices.

Exploring effective ways to detect intermediates during the electrochemical CO₂ reduction reaction (CO₂RR) process is pivotal for understanding reaction pathways and underlying mechanisms. Recently, two-dimensional FeN₄-embedded graphene has received increasing attention as a promising catalyst for CO₂RR. Here, by means of density functional theory computations combined with the non-equilibrium Green's function (NEGF) method, we proposed a detection device to evaluate the performance of FeN₄-embedded graphene in intermediates detection during the CO₂RR process. Our results reveal that the four key intermediates, including *COOH, *OCHO, *CHO, and *COH, can be chemisorbed on FeN₄-embedded graphene with high adsorption energies and appropriate charge transfer. The computed current-voltage (I-V) characteristics and transmission spectra suggest that the adsorption of these intermediates induces significant type-dependent changes in currents and transmission coefficients of FeN₄-embedded graphene. Remarkably, the FeN₄-embedded graphene is more sensitive to *COOH and *COH than to *OCHO and *CHO within the entire bias window. Consequently, our theoretical study indicates that the FeN₄-embedded graphene can effectively detect the key intermediates during the CO₂RR process, providing a practical scheme for identifying catalytic reaction pathways and elucidating underlying reaction mechanisms.

Two-dimensional metal-benzenehexathial sheets are promising catalysts for the oxygen reduction reaction.

The metallic NbS₂ monolayer exhibits strong polysulfide binding ability and low thermodynamic and kinetic barriers, and it could be a promising cathode anchoring material for Li–S batteries.

Achieving efficient nitrogen reduction reaction (NRR) under mild conditions is desirable but still challenging due to the lack of high-performance catalysts. Herein, we report the feasibility of a new type of two-dimensional conjugated metal–organic frameworks (cMOFs) featuring dense single-metal-atom sites, namely TM₃(HAT)₂ monolayers (TM = transition metal from groups 4 to 10, HAT = 1,4,5,8,9,12-hexaazatriphenylene), as NRR catalysts. We construct an efficient four-step screening strategy and identify the W₃(HAT)₂ monolayer as a candidate with considerable stability, activity, and selectivity based on density functional theory (DFT) computations. The analysis of bonding, integrated-crystal orbital Hamilton population, and Bader charge uncovers the NRR activity origin of the TM₃(HAT)₂ monolayers and elucidates the structure–performance correlations. Meanwhile, our results show that a simple descriptor ϕ based on the inherent nature of the TM atoms can be applied to accelerate the screening of candidates without explicit DFT calculations. This work highlights a feasible strategy to prescreen and design high-performance cMOF-based electrocatalysts.

The penta-BCN monolayer is semiconducting with a considerable band gap and shows appropriate band edge positions for photocatalytic water splitting.

On the basis of density functional theory computations, we demonstrated that two-dimensional (2D) α- and β-Sb2TeSe2 monolayers are promising candidates for constructing high-efficiency heterojunction excitonic solar cells. These two 2D materials possess moderate band gaps (∼1.1 eV), which can be flexibly tuned by applying external strains. They possess high carrier mobility (∼3000 cm² V^–1 s^–1) and can absorb sunlight over the whole range of the solar spectrum. Remarkably, the α- and β-Sb2TeSe2 monolayers can form desirable type II heterostructures with HfSe2 and BiOI monolayers, respectively. The power conversion efficiencies of α-Sb₂TeSe₂/HfSe₂ and β-Sb₂TeSe₂/BiOI heterojunction excitonic solar cells can reach 22.5 and 20.3%, respectively. Since α-Sb2TeSe2 and β-Sb2TeSe2 monolayers have good stability and high synthesis feasibility, they have important applications in photovoltaic solar cell devices.