I am interested on oxidation of a solid surface (SiC), where an O replaces a C atom, forming a Si-O-Si onto the surface, with CO desorption.
Roberto ________________________________ From: N H <neyh...@gmail.com> To: SIESTA-L@listserv.uam.es Sent: Friday, January 16, 2009 10:51:27 PM Subject: Re: [SIESTA-L] Hess's law If the reaction is in gas phase u can use [A] = [A0] + RTln(p/p0) and this should give u the chemical potential ... if u have solid reagents the chemical potentials are not sensitive to the temperature, and I guess u dont have anything in solution. Best Regards NH On Fri, Jan 16, 2009 at 10:27 PM, Roberto Veiga <roberto.ve...@ymail.com> wrote: Ok, so I have how to know if the reaction is endothermic or not just by calculating the four isolated systems (the two reactants and the two products). But in order to know if the reaction is spontaneous for T>0, I have to compute also the change in the entropy. It is not that easy, I guess... Roberto ________________________________ From: N H <neyh...@gmail.com> To: SIESTA-L@listserv.uam.es Sent: Friday, January 16, 2009 10:11:41 PM Subject: Re: [SIESTA-L] Hess's law If you have correwctly calculated all intial and finals states the answer is yes! On Fri, Jan 16, 2009 at 10:02 PM, Roberto Veiga <roberto.ve...@ymail.com> wrote: Hello, if I have a substitution reaction as follows: AB+CD-->AC+BD and I calculate the four systems isolated with Siesta, can I calculate the enthalpy of such a reaction as stated by the Hess's law? Or there is any subtlety? Thanks in advance, Roberto