Title:	N2, H2O, CO2 catalysis on surfaces
DNr:	SNIC 2019/3-440
Project Type:	SNIC Medium Compute
Principal Investigator:	Davide Sangiovanni <davide.sangiovanni@liu.se>
Affiliation:	Linköpings universitet
Duration:	2019-08-29 – 2020-09-01
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 2018-19, the PI published 13 papers in peer-reviewed journals, in which SNIC resources are acknowledged: 1. Sangiovanni, Klarbring, Smirnova, Skripnyak, Gambino, Mrovec, Simak, Abrikosov Superioniclike diffusion in an elemental crystal: bcc Titanium Physical Review Letters (2019) (in press) 2. Sangiovanni Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides Thin Solid Films (2019) (in press) 3. 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) (in press) 4. 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) (in press) 5. Jamnig, Sangiovanni, Abadias, Sarakinos Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates Scientific Reports 9, 6640 (2019) 6. Ferrari, Sangiovanni, Rogal, Drautz First-principles characterization of reversible martensitic transformations Physical Review B 99, 094107 (2019) 7. Almyras, Sangiovanni, Sarakinos Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system Materials 12, 215 (2019) 8. Edström, Sangiovanni, Hultman, Petrov, Greene, Chirita Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys Acta Materialia 144, 376 (2018) 9. Sangiovanni, Mei, Edström, Hultman, Chirita, Petrov, Greene Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands Physical Review B 97, 035406 (2018) 10. Sangiovanni Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics Acta Materialia 151, 11 (2018) 11. Sangiovanni Copper adatom, admolecule transport, and island nucleation on TiN(001) via ab initio molecular dynamics Applied Surface Science 450, 180 (2018) 12. Sangiovanni, Gueorguiev, Kakanakova-Georgieva Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal-organic chemical vapor deposition of AlN on graphene Physical Chemistry Chemical Physics 20, 17751 (2018) 13. Mosyagin, Gambino, Sangiovanni, Abrikosov, Caffrey Effect of dispersion corrections on ab initio predictions of graphite and diamond properties under pressure Physical Review B 98, 174103 (2018)