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Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene
Masoumeh Molaei1, Saeid Alipour2, Ehsan Targholi2
1Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran.
Abstract:
This study aimed to investigate the H2S molecule adsorption on the pristine and X-doped phosphorene (X = first-row transition metal) using DFT+U method. The doping of X atoms on the phosphorene has been evaluated from energetic and electronics aspects. The binding energy values and the results of projected density of states (PDOS) analysis revealed that Ti-, V-, Fe-, and Sc-doped phosphorene have more capability to adsorb H2S molecule in comparison with other systems. Moreover, the cohesive energy values showed that these (Ti, V, Fe, and Sc) doped surfaces are also energetically feasible.
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