Concepedia

A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption

Amogh A. Sambare, Ramkisan S. Pawar, Mahendra D. Shirsat

Theoretical Chemistry Accounts · 2023 · 10 citations · 28 references

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28

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption

Yuehua Fan, Jinyan Zhang, Yuzhi Qiu et al. · Computational Materials Science · 2017 · 306 citations

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A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters

Xinbin Wu, L. Senapati, Saroj K. Nayak et al. · The Journal of Chemical Physics · 2002 · 210 citations

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N2O + CO reaction over Si- and Se-doped graphenes: An ab initio DFT study

Reza Gholizadeh, Yang‐Xin Yu · Applied Surface Science · 2015 · 208 citations

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Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes

Javad Beheshtian, Mohammad T. Baei, Ali Ahmadi Peyghan · Surface Science · 2012 · 166 citations

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