can we get voltage profile from interface reaction?

Dear Professor Shyue Ping Ong/pymatgen group

Interface reaction provide stable phases between electrolyte/electrode along with their mixing energies.

“Interface reaction between electrolyte (say Li7P3S11) and Li metal anode (Li)”

Molar Fraction

Reaction Equation
(normalized to reflect molar fraction)

Erxn of eqn (kJ/mol)

Erxn / atom (eV/atom)

0.000

Li7P3S11 → 0.333 P2S5 + 2.333 Li3PS4

-40.23

-0.020

0.222

0.778 Li7P3S11 + 0.222 Li → 0.111 P4S9 + 1.889 Li3PS4

-80.16

-0.050

0.400

0.6 Li7P3S11 + 0.4 Li → 1.533 Li3PS4 + 0.067 P4S7

-111.1

-0.089

0.519

0.481 Li7P3S11 + 0.519 Li → 1.296 Li3PS4 + 0.037 P4S3

-130.1

-0.127

0.556

0.444 Li7P3S11 + 0.556 Li → 1.222 Li3PS4 + 0.111 P

-135.2

-0.142

0.937

0.063 Li7P3S11 + 0.938 Li → 0.688 Li2S + 0.188 P

-161.7

-0.745

0.939

0.061 Li7P3S11 + 0.939 Li → 0.026 LiP7 + 0.67 Li2S

-160.7

-0.751

0.942

0.058 Li7P3S11 + 0.942 Li → 0.025 Li3P7 + 0.636 Li2S

-158.3

-0.761

0.947

0.053 Li7P3S11 + 0.947 Li → 0.158 LiP + 0.579 Li2S

-152.1

-0.768

0.960

0.04 Li7P3S11 + 0.96 Li → 0.12 Li3P + 0.44 Li2S

-135.8

-0.782

1.000

Li → Li

0

0.000

Similarly an alternative method using grand potential phase diagram provide voltage profile for electrolyte Li7P3S11 and Li metal anode is

Voltage

Reaction

-0.0 V

2 Li7P3S11 + 48 Li → 6 Li3P + 22 Li2S

0.8702328624999995 V

2 Li7P3S11 + 36 Li → 6 LiP + 22 Li2S

0.9356807893749992 V

2 Li7P3S11 + 32.57 Li → 0.8571 Li3P7 + 22 Li2S

1.1694743281249997 V

2 Li7P3S11 + 30.86 Li → 0.8571 LiP7 + 22 Li2S

1.2988327729166733 V

2 Li7P3S11 + 30 Li → 22 Li2S + 6 P

1.7198127068809521 V

2 Li7P3S11 + 2.5 Li → 5.5 Li3PS4 + 0.5 P

2.024560728029097 V

2 Li7P3S11 + 2.154 Li → 5.385 Li3PS4 + 0.1538 P4S3

2.146666099609377 V

2 Li7P3S11 + 1.333 Li → 5.111 Li3PS4 + 0.2222 P4S7

2.2357511781250037 V

2 Li7P3S11 + 0.5714 Li → 0.2857 P4S9 + 4.857 Li3PS4

2.279266930416662 V

2 Li7P3S11 → 4.667 Li3PS4 + 0.6667 P2S5

Voltage profile can be extracted from the Grand potential Phase diagram only for four possible elements. While interface reaction provide stable phases for more than four elements as well.

My question is: It is possible we may get voltage profile from the interface reaction between electrolyte and Li metal anode?

Thank you

Kind Regards

Fiaz