Chem. J. Chinese Universities ›› 2019, Vol. 40 ›› Issue (1): 115.doi: 10.7503/cjcu20180551
• Physical Chemistry • Previous Articles Next Articles
LUO Wei1, FANG Lei1, MENG Yue2, XUE Jilong1, CHEN Tao1, XIA Shengjie1,*, NI Zheming1,*()
Received:
2018-08-03
Online:
2019-01-10
Published:
2018-12-06
Contact:
XIA Shengjie,NI Zheming
E-mail:xiasj@zjut.edu.cn
Supported by:
CLC Number:
TrendMD:
LUO Wei,FANG Lei,MENG Yue,XUE Jilong,CHEN Tao,XIA Shengjie,NI Zheming. Theoretical Study on Adsorption of α,β-Unsaturated Aldehydes on Ni-Pt(111) Surface†[J]. Chem. J. Chinese Universities, 2019, 40(1): 115.
Molecule | ΔE/(kJ·mol-1) | |||
---|---|---|---|---|
E-(s)-trans | E-(s)-cis | Z-(s)-trans | Z-(s)-cis | |
Crotonaldehyde | 0 | 8.46 | 10.73 | 14.92 |
Cinnamaldehyde | 0 | 7.82 | 18.64 | 23.07 |
Table 1 Relative energy of unsaturated aldehyde models
Molecule | ΔE/(kJ·mol-1) | |||
---|---|---|---|---|
E-(s)-trans | E-(s)-cis | Z-(s)-trans | Z-(s)-cis | |
Crotonaldehyde | 0 | 8.46 | 10.73 | 14.92 |
Cinnamaldehyde | 0 | 7.82 | 18.64 | 23.07 |
Species | Adsorption site | Eads /(kJ·mol-1) | Species | Adsorption site | Eads /(kJ·mol-1) | ||
---|---|---|---|---|---|---|---|
Crotonaldehyde | Cinnamaldehyde | Crotonaldehyde | Cinnamaldehyde | ||||
O | top | 47.15 | 69.70 | C=O, C=C | top-hcp | 61.58 | 98.80 |
bri | 44.81 | 75.99 | top-fcc | 61.37 | 98.52 | ||
hcp | 44.52 | 85.77 | bri-top | 61.92 | 99.21 | ||
fcc | 45.20 | 76.33 | bri-bri | 61.50 | 98.82 | ||
C=C | top | 60.59 | 96.81 | bri-hcp | 58.57 | 98.72 | |
bri | 61.86 | 98.42 | bri-fcc | 61.92 | 98.61 | ||
hcp | 61.43 | 97.76 | hcp-top | 61.94 | 99.10 | ||
fcc | 60.70 | 97.93 | hcp-bri | 61.86 | 98.93 | ||
C=O | top | 60.96 | 97.81 | hcp-hcp | 61.66 | 98.79 | |
bri | 61.78 | 96.16 | hcp-fcc | 61.68 | 98.60 | ||
hcp | 61.60 | 98.54 | fcc-top | 61.60 | 98.70 | ||
fcc | 60.19 | 97.93 | fcc-bri | 61.71 | 98.80 | ||
C=O, C=C | top-top | 60.98 | 98.24 | fcc-hcp | 62.32 | 98.38 | |
top-bri | 61.84 | 98.56 | fcc-fcc | 59.49 | 99.85 |
Table 2 Adsorption energy(Eads) of unsaturated aldehyde molecules on Ni-Pt(111) surface
Species | Adsorption site | Eads /(kJ·mol-1) | Species | Adsorption site | Eads /(kJ·mol-1) | ||
---|---|---|---|---|---|---|---|
Crotonaldehyde | Cinnamaldehyde | Crotonaldehyde | Cinnamaldehyde | ||||
O | top | 47.15 | 69.70 | C=O, C=C | top-hcp | 61.58 | 98.80 |
bri | 44.81 | 75.99 | top-fcc | 61.37 | 98.52 | ||
hcp | 44.52 | 85.77 | bri-top | 61.92 | 99.21 | ||
fcc | 45.20 | 76.33 | bri-bri | 61.50 | 98.82 | ||
C=C | top | 60.59 | 96.81 | bri-hcp | 58.57 | 98.72 | |
bri | 61.86 | 98.42 | bri-fcc | 61.92 | 98.61 | ||
hcp | 61.43 | 97.76 | hcp-top | 61.94 | 99.10 | ||
fcc | 60.70 | 97.93 | hcp-bri | 61.86 | 98.93 | ||
C=O | top | 60.96 | 97.81 | hcp-hcp | 61.66 | 98.79 | |
bri | 61.78 | 96.16 | hcp-fcc | 61.68 | 98.60 | ||
hcp | 61.60 | 98.54 | fcc-top | 61.60 | 98.70 | ||
fcc | 60.19 | 97.93 | fcc-bri | 61.71 | 98.80 | ||
C=O, C=C | top-top | 60.98 | 98.24 | fcc-hcp | 62.32 | 98.38 | |
top-bri | 61.84 | 98.56 | fcc-fcc | 59.49 | 99.85 |
Fig.3 Top(A1, B1) and side(A2, B2) views of the most stable adsorption configuration for crotonaldehyde(A1, A2) and cinnamaldehyde(B1, B2) on Ni-Pt(111) surface
Crotonaldehyde | d1/nm | d2/nm | d3/nm | d4/nm |
---|---|---|---|---|
Free | 0.1271 | 0.1429 | 0.1393 | 0.1481 |
fcc-hcp | 0.1269 | 0.1435 | 0.1396 | 0.1480 |
Δd/nm | 0.0002 | 0.0006 | 0.0003 | 0.0001 |
Table 3 Structure parameters of crotonaldehyde for the most stable adsorption configuration*
Crotonaldehyde | d1/nm | d2/nm | d3/nm | d4/nm |
---|---|---|---|---|
Free | 0.1271 | 0.1429 | 0.1393 | 0.1481 |
fcc-hcp | 0.1269 | 0.1435 | 0.1396 | 0.1480 |
Δd/nm | 0.0002 | 0.0006 | 0.0003 | 0.0001 |
Cinnamaldehyde | d1/nm | d2/nm | d3/nm | d4/nm | d5/nm | d6/nm | d7/nm | d8/nm | d9/nm | d10/nm |
---|---|---|---|---|---|---|---|---|---|---|
Free | 0.1272 | 0.1425 | 0.1404 | 0.1430 | 0.1433 | 0.1407 | 0.1414 | 0.1414 | 0.1408 | 0.1432 |
fcc-fcc | 0.1270 | 0.1431 | 0.1406 | 0.1434 | 0.1436 | 0.1411 | 0.1416 | 0.1416 | 0.1412 | 0.1434 |
Δd/nm | 0.0002 | 0.0006 | 0.0002 | 0.0004 | 0.0003 | 0.0004 | 0.0002 | 0.0002 | 0.0004 | 0.0002 |
Table 4 Structure parameters of cinnamaldehyde for the most stable adsorption configuration*
Cinnamaldehyde | d1/nm | d2/nm | d3/nm | d4/nm | d5/nm | d6/nm | d7/nm | d8/nm | d9/nm | d10/nm |
---|---|---|---|---|---|---|---|---|---|---|
Free | 0.1272 | 0.1425 | 0.1404 | 0.1430 | 0.1433 | 0.1407 | 0.1414 | 0.1414 | 0.1408 | 0.1432 |
fcc-fcc | 0.1270 | 0.1431 | 0.1406 | 0.1434 | 0.1436 | 0.1411 | 0.1416 | 0.1416 | 0.1412 | 0.1434 |
Δd/nm | 0.0002 | 0.0006 | 0.0002 | 0.0004 | 0.0003 | 0.0004 | 0.0002 | 0.0002 | 0.0004 | 0.0002 |
Fig.4 Mulliken charge populations of crotonaldehyde(A) and cinnamaldehyde(B)The values outside the parentheses are the amount of charge of each atom for free molecules. The values in parentheses are the amount of charge of the atom after the adsorption, and the adsorption configuration modes are shown in Fig.3.
Fig.6 Densities of states of crotonaldehyde(A, C, E) and cinnamaldehyde(B, D, F) for the most stable adsorption configuration(A), (B) Represent the electron density of molecule after adsorption; (C), (D) represent electron density of of Pt-Ni-Pt(111) surface after adsorption; (E), (F) represent total DOS most stable adsorption configuration.
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