Enhancing surface activity of V2CO2 MXene by heteroatom anchorings: a first-principles investigation for hydrogen cyanide captured by copper clusters

Chúc mừng TS. Lê Nguyễn Minh Thông công bố công trình nghiên cứu trên tạp chí quốc tế Applied Surface Science

Viện Công nghệ tiên tiến (IAST), Trường Đại học Tôn Đức Thắng, xin gửi lời chúc mừng đến TS. Lê Nguyễn Minh Thông về công bố quốc tế mới nhất trên Applied Surface Science

Bài báo có tựa đề: Enhancing surface activity of V₂CO₂ MXene by heteroatom anchorings: a first-principles investigation for hydrogen cyanide captured by copper clusters

Abstract: Surface modification offers an indispensable strategy to enhance the activity of host materials. First-principles calculations show that copper atoms firmly stabilize on the pristine V₂CO₂ surface at various sites with high formation energies up to −2.27 eV. The binding mechanism is proposed to be an electrostatic interaction originating from the charge transfer from adatoms to host surface terminations. The anchored coppers tend to aggregate at high concentrations as a result of metal interactions, validated by both density functional and molecular dynamics simulations. Strong adsorption affinities towards hydrogen cyanide (HCN) are found for copper clusters rather than single atoms. The presence of copper adatoms increases the HCN adsorption energy by at least 1.0 eV compared to that on the pristine surface. To adsorb, both C and N form bonds to anchored copper and receive electrons up to 0.56 e for a trimer cluster, resulting in pronounced C-N bond elongations. Moreover, it also shows prospective selectivity of the anchored copper clusters, facilitating the adsorption of target HCN molecules among atmospheric gases. The introduction of surface heteroatoms makes V₂CO₂ MXene more accessible for molecular adsorption, detection, and conversion.

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