Title:	N2, H2O, CO2 catalysis on surfaces
DNr:	SNIC 2020/5-445
Project Type:	SNIC Medium Compute
Principal Investigator:	Davide Sangiovanni <davide.sangiovanni@liu.se>
Affiliation:	Linköpings universitet
Duration:	2020-09-01 – 2021-09-01
Classification:	10304
Keywords:

Abstract

We use density-fucntional molecular dynamics and DFT to investigate reaction pathways, determine reaction rates and identify associated changes in electronic structure during H2O, N2, and CO2 catalytic reactions on solid surfaces at finite temperatures. For some surfaces, the spin-electronic degrees of freedom will be taken into account, thus requiring coupled MD and spin-dynamics simulations. For accurate adsorption energies, we use the ACFDT-RPA approximation, as implemented in VASP 5.4. The results of this research project, carried out in collaboration with experimentalists at LiU and industrial partners within the FunMat II consortium, will provide guidance for materials design of novel alloy catalysts with optimizes properties and performances. During 2019-20, the PI published 12 papers in peer-reviewed journals, in which SNIC resources are acknowledged. 3 other papers are currently under review. 1. Mei, Kindlund, Broitman, Hultman, Petrov, Greene, Sangiovanni Adaptive hard and tough mechanical response in single-crystal B1 VNx ceramics via control of anion vacancies Acta Materialia (2020) 2. Sangiovanni, Tasnadi, Johnson, Oden, Abrikosov Strength, transformation toughening, and fracture dynamics of rocksalt-structure Ti1−xAlxN (0<x<0.75) alloys Physical Review Materials (2020) 3. Smirnova , Starikov, Díaz Leines, Liang, Wang, Popov, Abrikosov, Sangiovanni, Drautz, Mrovec Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior Physical Review Materials (2020) 4. Mei, Miao, Wahila, Khalsa, Wang, Barone, Schreiber, Noskin, Paik, Tiwald, Zheng, Haasch, Sangiovanni, Piper, Schlom Adsorption-controlled growth and properties of epitaxial SnO films Physical Review Materials (2019) 5. Edström, Sangiovanni, Landälv, Eklund, Greene, Petrov, Hultman, Chirita Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides Journal of Vacuum Science & Technology A (2019) 6. Sangiovanni, Klarbring, Smirnova, Skripnyak, Gambino, Mrovec, Simak, Abrikosov Superioniclike diffusion in an elemental crystal: bcc Titanium Physical Review Letters (2019) 7. Sangiovanni Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides Thin Solid Films (2019) 8. Kindlund, Sangiovanni, Petrov, Greene, Hultman A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films Thin Solid Films (2019) 9. Edström, Sangiovanni, Hultman, Petrov, Greene, Chirita TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy Thin Solid Films (2019) 10. Jamnig, Sangiovanni, Abadias, Sarakinos Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates Scientific Reports (2019) 11. Ferrari, Sangiovanni, Rogal, Drautz First-principles characterization of reversible martensitic transformations Physical Review B (2019) 12. Almyras, Sangiovanni, Sarakinos Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system Materials (2019)