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Questions tagged [catalysis]

Questions involving catalysis - the process of increasing the rate of a chemical reaction by adding a substance which is not consumed in the catalyzed reaction and can continue to act repeatedly.

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6 votes
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What matter modeling problems could be solved with 100 error-corrected qubits?

IBM, Infleqtion, QuEra, and other quantum hardware companies have announced roadmaps where they expect to have 100 or more error-corrected qubits by the end of the decade. It seems increasingly likely ...
taciteloquence's user avatar
5 votes
0 answers

Exploring the Impact of Transition Metal Doping Percentage on Hydrogen Evolution Reaction Catalysis in Transition Metal Dichalcogenides using DFT

Transition metal dichalcogenides (TMDCs) are extensively researched for their efficiency as catalysts in the hydrogen evolution reaction (HER). I aim to employ Density Functional Theory (DFT) to ...
Joyal sunny's user avatar
5 votes
1 answer

How to determine energy convergence threshold and force convergence threshold in Quantum Espresso [closed]

In the computational investigation of $MoS_2$ monolayer for its catalytic activity in the hydrogen evolution reaction, how are parameters such as forc_conv_thr and <...
Joyal sunny's user avatar
5 votes
1 answer

How to model a doped surface?

I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow. Based on the articles that I read, I should dope my surface only ...
Everson Gomes's user avatar
12 votes
1 answer

Best resources for someone going from experimental to computational chemistry

In a few months, I will complete my PhD and I'm considering leaving experimental chemistry and looking for a postdoc on computational chemistry. During my PhD I used some computational tools like ...
manuelpb's user avatar
  • 453
1 vote
0 answers

What prevents us from designing material or catalysts to meet the custom requirements? [closed]

From the perspective of physics, everything is made of atoms, ions, electrons, etc. Since we know the basic interaction between elementary particles, it might be possible to design customized ...
Jack's user avatar
  • 2,057
26 votes
3 answers

What does B3LYP do well? What does it do badly?

I have seen a general criticism of B3LYP in computational chemistry (especially with the 6-31G* basis set). I would like to know some of the more/less obvious problems that occur when using it and ...
Tristan Maxson's user avatar
19 votes
2 answers

How to model heterogeneous catalysis?

Heterogeneous catalysis is known to be very important: Approximately 35% of the world's GDP is influenced by catalysis. The production of 90% of chemicals (by volume) is assisted by solid catalysts....
Cody Aldaz's user avatar
  • 8,017