Computational design of double transition metal MXenes with intrinsic magnetic properties

Two-dimensional transition metal carbides (MXenes) have a great potential to achieve intrinsic magnetism due to their available chemical and structural diversity. In this work, by spin-polarized density functional theory calculations,...

Impact of the Coronacrisis on Germany's Transition to a Climate-neutral Economy

The author continues the study of the impact of the coronavirus crisis on the economic and political space of Germany. The second article outlines the features of the double transition ‒ energy and digital ‒ to a climate-neutral economy. Germany is carrying it out within the framework of the European Green Deal, the adoption of which almost coincided with the outbreak of the COVID-19 pandemic. The coronavirus crisis has become a catalyst for the transformation processes in the field of energy and digitalization, many of which Berlin began to implement long before the onset of its consequences. Lockdowns have led to a reduction in industry's primary energy and electricity consumption, motivated businesses to relocate employees to home-based work, and accelerate the introduction of new digital technologies. The coronavirus crisis has become a challenge for government departments, healthcare institutions, secondary and higher education, which management and employees were not ready for a quick use of distance technologies. The author analyzes the structural policy of the coalition government, the contribution of German-French initiatives and projects to the implementation of the double transition in the field of energy, cloud technologies and artificial intelligence, assesses the role of a new Climate Protection Law

Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction

Two-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔGH) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.