How to calculate free energy change from pw.x output and used it for ORR associative mechanism?

Hello everyone I have pw.x outputs for different intermediates in ORR reaction (OOH dissociation mechanism). I would like to see the effect of electrode potential on reaction free energy. I have...

11 December 2017 911 2 View

Can anyone suggest me how to solve the issue related to NEB in quantum espresso?

Dear All I am learning to perform simple NEB (H2+H=H+H2) calculation using quantum espresso. Based on the information in the link (...

01 February 2017 9,606 0 View

How to visualise the optimized structures with the Quantum espresso ?

I have optimised few structures in QE and trying to visualise it in VESTA. However after converting the final optimised coordinates into .mol or .vasp (which is compatible for...

09 October 2016 3,669 6 View

Gaussian Error "CPHF failed to converge in LinEq1"?

04 May 2015 8,596 2 View

Why in industry enzyme catalytic process preferred for the production of rare sugars instead of inorganic catalysts?

Though there are different type of homogeneous (Mo, Ni) and heterogeneous (zeolites) catalysts are available for the production of rare sugars from bulk sugars, but still industries prefers...

09 October 2014 8,849 8 View

Can some one help me to overcome this error: Consistency failure #1 in Separa?

I've started transition state calculation (hydride shift-glucose isomerization) using water as dielectric medium at 350K. For this calculation I'm using split basis set (diffusion function basis...

03 April 2014 2,677 2 View

Is the obtained activation energy (42kcal/mol) considerable for keto enol tautomerization?

I've calculated the energy barrier for keto enol tautomerization of glyceraldehyde by using a Bronsted Acidic site (SiOH) of Al-Zeolite. DFT based B3LYP theory level with 6-31g(d) basis set was...

01 February 2014 2,589 3 View

Can any one help me to solve this MP2 calculation error- Erroneous write?

I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write...

31 December 2013 418 13 View

What is the correct way to consider the energy of molecule in IRC calculations?

I have an IRC graph for one of the TS structure and it will give both reactant and product on either end of the IRC. I got some value after considering the energy difference b/n reactant and TS....

11 December 2013 3,482 5 View

How to solve this Gaussian error for Transition state calculation?

I've done with few TS structure (successful) calculation using hf/3-21g, but the same calculation terminate with error with split basis set (B3LYP/6-31g and LANLDZ). Can any one help me to solve...

11 December 2013 2,050 5 View

What is the indication of the absence of peaks in Methanol electrooxidation CV curves ?

I have several question regarding the MOR; hope anyone help me better understand. 1- in CV using (KOH+MEOH) what is the indication of absence of the redox peaks? shouldn't they exist as a sign...

28 February 2021 4,851 8 View

Have anyone checked before Cyclic voltammograms of intial ITO substrate and E-teck?

As a beginner in electrochemistry, I tried to obtain cyclic voltamograms of commercial anatase powder deposited on an ITO substrate or on Eteck. After several attempts, I noticed that my cyclic...

23 February 2021 3,175 3 View

How to Study a proton NMR of Graphene prepared by Electrochemical Exfoliation technique?

I performed a Proton NMR of graphene powder prepared by electrochemical exfoliation technique. It shows some peaks. But I can't understand it.

21 February 2021 8,947 3 View

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

Selecting referencing electrodes for electrochemical experiment?

I have several questions, What reference electrodes is commonly used for aqueous electrochemical systems? What reference electrodes is commonly used for electrochemical systems which used...

06 February 2021 6,389 5 View

What are the factors on which exchange current density of an electrode depends, and how can they be predicted?

While surface roughness is an obvious factor, this is not what is exactly asked. Rather, periodic variation of exchange current density (of an electrode) with solution chemistry (of electrolyte)...

30 January 2021 4,886 5 View

Why sometimes current- voltage plot in chemiresistors/ FET does not pass through the origin?

I am trying to measure resistance from I-V curve from a chemiresistor/ FET sensor with a keithly sourcemeter. The substrate is soaked/ wet with protein and phosphate buffer only. But the I-V line...

24 January 2021 8,009 3 View

What is the difference between Pt(100), Pt(110) and Pt(111)?

For example: In an electrochemical cell utilising a platinum (Pt) anode, what is the difference and what kind of implications would be expected from using either Pt(100), Pt(110) or Pt(111)?

20 January 2021 309 5 View

Electroactive surface area of bare and the synthesized material?

For electrochemical sensors, the electroactive surface area (ESA) show higher value for the working material as compared to bare (reported in several papers). My bare electrode is FTO and working...

17 January 2021 7,220 3 View

Colorimteric and enzymatic method ?

First of all, thank you for your consideration about this question. I've been working on development of in-vitro diagnostic medical device as research engineer since 2013. Especially, my major is...

14 January 2021 3,885 4 View