“…The adsorption energies of Ag or Cu atom on the surface depend on E Ag or Cu , E cellulous surface , and E atom/metal surface , which are the total energies for the isolated Ag or Cu atom, the isolated substrate (e.g., cellulose), and Ag or Cu atom adsorption on metal surfaces, respectively. The activation energy of diffusion ( E diff ) is the barrier of the diffusion that was calculated by Δ E a = E TS – E IS , where the energies of the transition state ( E TS ) and the initial state ( E IS ) were obtained with ZPE corrections. , Theoretical simulations of the sintering processes were carried out in terms of the surface-mediated Ostwald ripening process using the Gibbs–Thompson (GT) model coupled with the modified bond additivity (MBA) model by considering the atom mobilities of the different metals on the surface: where R is the radius of a nanoparticle, t is time, E tot is the total energy, k is the Boltzmann constant, T is temperature, γ is the surface free energy, and Ω is the atomic volume of the bulk metal. R* represents the critical nanoparticle size at which the size neither increases or decreases.…”