· 논문명 : Exploring the Impact of Electrocatalysis on Transition Metal Selenides (TMSe, TM=Ti, V, Cr & Mn) 

               with DFT Study

· 저   자 : Jayasmita Jana, Tata Sanjay Kanna Sharma, Somnath Chowdhury, Mohamed A. Ghanem, Beena Mol Babu,

                Kuo-Yuan Hwa, Sung Gu Kang, Jin Suk Chung , Won Mook Choi*, Seung Hyun Hur*

· 게재지 : Chemical Engineering Journal (2025, 140, 375-384)

· 초록

The search for alternative electrode materials for electrocatalytic reactions in fuel cell technology has led to the 

development of transition metal selenides. In this work, a series of first-row transition metal selenides (TMSes,

TM =Ti, V, Cr, and Mn) were prepared via a hydrothermal process. TMSes exhibit heterogeneous selenide 

structures with active selenide sites for redox reactions and contain highly oriented Se–TM–Se layers with abrupt

interfaces along the c-axis. X-ray diffraction, transmission electron microscopy, and X-ray photoelectron 

spectroscopy revealed that each constituent has in-plane crystallinity with a random rotational disorder between

the layers. Among the TMSe compounds, VSe (P3m1 space group, a, b =11.89 Å, c =18.85 Å; α, β =90◦ and

γ = 119.9◦, unit cell volume =2311.05 Å3 corresponding to V2Se2 monolayer) showed single-phase crystallinity

with the highest activity towards water splitting with electronic and morphological stability over 50 h, due to its

near- zero Gibbs free energy, large electroactive surface area, and lower charge transfer resistance for facile 

electron transfer. Density functional theory calculations were performed to determine the projected density of 

states and free-energy states of V2Se2, along with the electron localization function and thermal stability.