PMID- 35770743
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220714
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 24
IP  - 27
DP  - 2022 Jul 13
TI  - Effect of nanostructuring on the interaction of CO(2) with molybdenum carbide 
      nanoparticles.
PG  - 16556-16565
LID - 10.1039/d2cp01143c [doi]
AB  - Transition metal carbides are increasingly used as catalysts for the 
      transformation of CO(2) into useful chemicals. Recently, the effect of 
      nanostructuring of such carbides has started to gain relevance in tailoring their 
      catalytic capabilities. Catalytic materials based on molybdenum carbide 
      nanoparticles (MoC(y)) have shown a remarkable ability to bind CO(2) at room 
      temperature and to hydrogenate it into oxygenates or light alkanes. However, the 
      involved chemistry is largely unknown. In the present work, a systematic 
      computational study is presented aiming to elucidate the chemistry behind the 
      bonding of CO(2) with a representative set of MoC(y) nanoparticles of increasing 
      size, including stoichiometric and non-stoichiometric cases. The obtained results 
      provide clear trends to tune the catalytic activity of these systems and to move 
      towards more efficient CO(2) transformation processes.
FAU - Jimenez-Orozco, Carlos
AU  - Jimenez-Orozco C
AUID- ORCID: 0000-0003-1358-2081
AD  - Universidad de Medellin, Facultad de Ciencias Basicas, Grupo de Materiales con 
      Impacto (Mat&mpac), Carrera 87 No 30-65, Medellin, Colombia. 
      cjimenez@udemedellin.edu.co.
FAU - Figueras, Marc
AU  - Figueras M
AD  - Universitat de Barcelona, Departament de Ciencia de Materials i Quimica Fisica & 
      Institut de Quimica Teorica i Computacional (IQTCUB), c/Marti i Franques 1-11, 
      08028 Barcelona, Spain. francesc.vines@ub.edu.
FAU - Florez, Elizabeth
AU  - Florez E
AD  - Universidad de Medellin, Facultad de Ciencias Basicas, Grupo de Materiales con 
      Impacto (Mat&mpac), Carrera 87 No 30-65, Medellin, Colombia. 
      cjimenez@udemedellin.edu.co.
FAU - Vines, Francesc
AU  - Vines F
AUID- ORCID: 0000-0001-9987-8654
AD  - Universitat de Barcelona, Departament de Ciencia de Materials i Quimica Fisica & 
      Institut de Quimica Teorica i Computacional (IQTCUB), c/Marti i Franques 1-11, 
      08028 Barcelona, Spain. francesc.vines@ub.edu.
FAU - Rodriguez, Jose A
AU  - Rodriguez JA
AUID- ORCID: 0000-0002-5680-4214
AD  - Brookhaven National Laboratory, Chemistry Division, Upton, New York 11973, USA.
FAU - Illas, Francesc
AU  - Illas F
AUID- ORCID: 0000-0003-2104-6123
AD  - Universitat de Barcelona, Departament de Ciencia de Materials i Quimica Fisica & 
      Institut de Quimica Teorica i Computacional (IQTCUB), c/Marti i Franques 1-11, 
      08028 Barcelona, Spain. francesc.vines@ub.edu.
LA  - eng
PT  - Journal Article
DEP - 20220713
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2022/07/01 06:00
MHDA- 2022/07/01 06:01
CRDT- 2022/06/30 06:03
PHST- 2022/07/01 06:00 [pubmed]
PHST- 2022/07/01 06:01 [medline]
PHST- 2022/06/30 06:03 [entrez]
AID - 10.1039/d2cp01143c [doi]
PST - epublish
SO  - Phys Chem Chem Phys. 2022 Jul 13;24(27):16556-16565. doi: 10.1039/d2cp01143c.